(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

C27H28F4N6O2 — CID 155376084

IUPAC(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nn(CC2(C)COC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(F)cc3[nH]ccc23)n1
InChIInChI=1S/C27H28F4N6O2/c1-15-11-38-7-6-36(15)22-10-21(33-25(34-22)19-8-17(28)9-20-18(19)4-5-32-20)23-16(2)35-37(24(23)27(29,30)31)12-26(3)13-39-14-26/h4-5,8-10,15,32H,6-7,11-14H2,1-3H3/t15-/m1/s1
InChIKeyWNAGYMDWPVPEFJ-OAHLLOKOSA-N
MW544.55 g/mol
LogP5.22
Rot. Bonds5

About (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 155376084) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID155376084
Molecular FormulaC27H28F4N6O2
Molecular Weight544.55 g/mol
Exact Mass544.22
IUPAC Name(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nn(CC2(C)COC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(F)cc3[nH]ccc23)n1
InChIInChI=1S/C27H28F4N6O2/c1-15-11-38-7-6-36(15)22-10-21(33-25(34-22)19-8-17(28)9-20-18(19)4-5-32-20)23-16(2)35-37(24(23)27(29,30)31)12-26(3)13-39-14-26/h4-5,8-10,15,32H,6-7,11-14H2,1-3H3/t15-/m1/s1
InChIKeyWNAGYMDWPVPEFJ-OAHLLOKOSA-N
XLogP5.22
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Related Compounds

CID 167549288
CID 167549288
(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 168831952
(3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 155376248
[4-[4-(3,5-dimethyltriazol-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-1H-indol-6-yl]methanol
CID 165437035
methyl 4-[4-(3-cyclopropyl-5-methyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate
CID 139406184
2-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 155376228
CID 167642033
CID 167642033
(3R)-4-[6-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376202
(3R)-4-[6-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167555090
4-[6-(1,4-dimethylpyrazol-5-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406033
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406154
(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167532742

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 155376084) is (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is Cc1nn(CC2(C)COC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(F)cc3[nH]ccc23)n1.
What is the InChIKey of (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is WNAGYMDWPVPEFJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-15-11-38-7-6-36(15)22-10-21(33-25(34-22)19-8-17(28)9-20-18(19)4-5-32-20)23-16(2)35-37(24(23)27(29,30)31)12-26(3)13-39-14-26/h4-5,8-10,15,32H,6-7,11-14H2,1-3H3/t15-/m1/s1.
What are the key properties of (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 544.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 155376084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).