(3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)

C106H118F13N31O5 — CID 167689756

IUPAC(3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)
SMILESCOc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCN(C)CC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1.Cc1c(-c2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2F)c(C(F)(F)F)nn1C1CCNCC1
InChIInChI=1S/C27H29F4N7O.C27H31F3N8O2.2C26H29F3N8O/c1-15-14-39-13-12-37(15)26-22(28)23(34-25(35-26)19-4-3-5-20-18(19)8-11-33-20)21-16(2)38(17-6-9-32-10-7-17)36-24(21)27(29,30)31;1-16-15-40-13-12-37(16)21-14-20(33-25(34-21)19-5-9-32-24-18(19)4-8-31-24)22-23(27(28,29)30)35-38(26(22)39-3)17-6-10-36(2)11-7-17;2*1-15-14-38-11-10-36(15)21-12-20(33-25(34-21)19-6-9-32-24-18(19)5-8-31-24)22-16(2)37(17-4-3-7-30-13-17)35-23(22)26(27,28)29/h3-5,8,11,15,17,32-33H,6-7,9-10,12-14H2,1-2H3;4-5,8-9,14,16-17H,6-7,10-13,15H2,1-3H3,(H,31,32);2*5-6,8-9,12,15,17,30H,3-4,7,10-11,13-14H2,1-2H3,(H,31,32)/t15-;16-;2*15-,17?/m1111/s1
InChIKeyWTCZVXZXOQZZJL-WFYJQGSISA-N
MW2153.30 g/mol
LogP18.23
Rot. Bonds17

About (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)

(3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine) (PubChem CID 167689756) has the molecular formula C106H118F13N31O5 and a molecular weight of 2153.30 g/mol. Its IUPAC name is (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine).

Molecular Properties

Compound Name(3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)
PubChem CID167689756
Molecular FormulaC106H118F13N31O5
Molecular Weight2153.30 g/mol
Exact Mass2151.97
IUPAC Name(3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)
SMILESCOc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCN(C)CC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1.Cc1c(-c2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2F)c(C(F)(F)F)nn1C1CCNCC1
InChIInChI=1S/C27H29F4N7O.C27H31F3N8O2.2C26H29F3N8O/c1-15-14-39-13-12-37(15)26-22(28)23(34-25(35-26)19-4-3-5-20-18(19)8-11-33-20)21-16(2)38(17-6-9-32-10-7-17)36-24(21)27(29,30)31;1-16-15-40-13-12-37(16)21-14-20(33-25(34-21)19-5-9-32-24-18(19)4-8-31-24)22-23(27(28,29)30)35-38(26(22)39-3)17-6-10-36(2)11-7-17;2*1-15-14-38-11-10-36(15)21-12-20(33-25(34-21)19-6-9-32-24-18(19)5-8-31-24)22-16(2)37(17-4-3-7-30-13-17)35-23(22)26(27,28)29/h3-5,8,11,15,17,32-33H,6-7,9-10,12-14H2,1-2H3;4-5,8-9,14,16-17H,6-7,10-13,15H2,1-3H3,(H,31,32);2*5-6,8-9,12,15,17,30H,3-4,7,10-11,13-14H2,1-2H3,(H,31,32)/t15-;16-;2*15-,17?/m1111/s1
InChIKeyWTCZVXZXOQZZJL-WFYJQGSISA-N
XLogP18.23
TPSA374.67 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002153.30
LogP ≤ 518.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Analyze (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)?
The IUPAC name of (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine) (CID 167689756) is (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine).
What is the SMILES notation for (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)?
The canonical SMILES for (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine) is COc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCN(C)CC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1.Cc1c(-c2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2F)c(C(F)(F)F)nn1C1CCNCC1.
What is the InChIKey of (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)?
The InChIKey is WTCZVXZXOQZZJL-WFYJQGSISA-N. The full InChI is InChI=1S/C27H29F4N7O.C27H31F3N8O2.2C26H29F3N8O/c1-15-14-39-13-12-37(15)26-22(28)23(34-25(35-26)19-4-3-5-20-18(19)8-11-33-20)21-16(2)38(17-6-9-32-10-7-17)36-24(21)27(29,30)31;1-16-15-40-13-12-37(16)21-14-20(33-25(34-21)19-5-9-32-24-18(19)4-8-31-24)22-23(27(28,29)30)35-38(26(22)39-3)17-6-10-36(2)11-7-17;2*1-15-14-38-11-10-36(15)21-12-20(33-25(34-21)19-6-9-32-24-18(19)5-8-31-24)22-16(2)37(17-4-3-7-30-13-17)35-23(22)26(27,28)29/h3-5,8,11,15,17,32-33H,6-7,9-10,12-14H2,1-2H3;4-5,8-9,14,16-17H,6-7,10-13,15H2,1-3H3,(H,31,32);2*5-6,8-9,12,15,17,30H,3-4,7,10-11,13-14H2,1-2H3,(H,31,32)/t15-;16-;2*15-,17?/m1111/s1.
What are the key properties of (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine)?
(3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine) has a molecular weight of 2153.30 g/mol, XLogP of 18.23, 17 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-fluoro-2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[5-methoxy-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis((3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine) is sourced from PubChem (CID 167689756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).