6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine

C29H28ClF6N7O2 — CID 164943242

About 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine

6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164943242) has the molecular formula C29H28ClF6N7O2 and a molecular weight of 656.03 g/mol. Its IUPAC name is 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 164943242
• Molecular Formula: C29H28ClF6N7O2
• Molecular Weight: 656.03 g/mol
• Exact Mass: 655.19
• IUPAC Name: 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1ccc(C(F)(F)F)c(-c2c(Cl)c3c4c(nc(OC[C@]56CCCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CO3)n1
• InChI: InChI=1S/C29H28ClF6N7O2/c30-20-18(22-14(29(34,35)36)3-5-17(37)39-22)21(31)23-19-24(20)44-9-16-15-4-2-13(38-15)8-43(16)25(19)41-26(40-23)45-12-27-6-1-7-42(27)11-28(32,33)10-27/h3,5,13,15-16,38H,1-2,4,6-12H2,(H2,37,39)/t13-,15+,16-,27-/m1/s1
• InChIKey: RMUNGPFBLYXXRN-WALRZTGGSA-N
• XLogP: 5.04
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.03
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 164943242) is 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine is Nc1ccc(C(F)(F)F)c(-c2c(Cl)c3c4c(nc(OC[C@]56CCCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CO3)n1.

What is the InChIKey of 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is RMUNGPFBLYXXRN-WALRZTGGSA-N. The full InChI is InChI=1S/C29H28ClF6N7O2/c30-20-18(22-14(29(34,35)36)3-5-17(37)39-22)21(31)23-19-24(20)44-9-16-15-4-2-13(38-15)8-43(16)25(19)41-26(40-23)45-12-27-6-1-7-42(27)11-28(32,33)10-27/h3,5,13,15-16,38H,1-2,4,6-12H2,(H2,37,39)/t13-,15+,16-,27-/m1/s1.

What are the key properties of 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine?

6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 656.03 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,7S,8S)-12-chloro-17-[[(8R)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164943242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).