5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

C57H56ClF6N9O5 — CID 174189714

About 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine

5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 174189714) has the molecular formula C57H56ClF6N9O5 and a molecular weight of 1096.57 g/mol. Its IUPAC name is 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
• PubChem CID: 174189714
• Molecular Formula: C57H56ClF6N9O5
• Molecular Weight: 1096.57 g/mol
• Exact Mass: 1095.40
• IUPAC Name: 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncncc2[C@@H](C)C2N=C(OC[C@@]34CCCN3C[C@]3(CC3(F)F)C4)Oc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)cc1
• InChI: InChI=1S/C57H56ClF6N9O5/c1-32-21-41(72(24-35-9-15-38(75-4)16-10-35)25-36-11-17-39(76-5)18-12-36)70-48(44(32)57(62,63)64)42-45(58)49-43-50(68-31-67-49)47(33(2)40-23-65-30-69-52(40)66-22-34-7-13-37(74-3)14-8-34)71-53(78-51(43)46(42)59)77-29-55-19-6-20-73(55)28-54(26-55)27-56(54,60)61/h7-18,21,23,30,33,47,67H,6,19-20,22,24-29,31H2,1-5H3,(H,65,66,69)/t33-,47?,54-,55+/m1/s1
• InChIKey: VYIZZPPLQGOFDW-ZWRLNYBBSA-N
• XLogP: 11.88
• TPSA: 140.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.57
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

The IUPAC name of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine (CID 174189714) is 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine.

What is the SMILES notation for 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

The canonical SMILES for 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccc(CNc2ncncc2[C@@H](C)C2N=C(OC[C@@]34CCCN3C[C@]3(CC3(F)F)C4)Oc3c(F)c(-c4nc(N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)cc(C)c4C(F)(F)F)c(Cl)c4c3C2=NCN4)cc1.

What is the InChIKey of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

The InChIKey is VYIZZPPLQGOFDW-ZWRLNYBBSA-N. The full InChI is InChI=1S/C57H56ClF6N9O5/c1-32-21-41(72(24-35-9-15-38(75-4)16-10-35)25-36-11-17-39(76-5)18-12-36)70-48(44(32)57(62,63)64)42-45(58)49-43-50(68-31-67-49)47(33(2)40-23-65-30-69-52(40)66-22-34-7-13-37(74-3)14-8-34)71-53(78-51(43)46(42)59)77-29-55-19-6-20-73(55)28-54(26-55)27-56(54,60)61/h7-18,21,23,30,33,47,67H,6,19-20,22,24-29,31H2,1-5H3,(H,65,66,69)/t33-,47?,54-,55+/m1/s1.

What are the key properties of 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine?

5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 1096.57 g/mol, XLogP of 11.88, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-11-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-10-oxa-2,4,12-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 174189714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).