6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C29H31ClF5N7O2 — CID 164943395

About 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164943395) has the molecular formula C29H31ClF5N7O2 and a molecular weight of 640.06 g/mol. Its IUPAC name is 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 164943395
• Molecular Formula: C29H31ClF5N7O2
• Molecular Weight: 640.06 g/mol
• Exact Mass: 639.21
• IUPAC Name: 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@H]5C[C@@H](F)CN5C)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C29H31ClF5N7O2/c1-11-6-17(36)38-23(20(11)29(33,34)35)18-21(30)26-19-24(22(18)32)39-28(43-10-15-7-13(31)8-41(15)3)40-27(19)42-9-14-4-5-16(37-14)25(42)12(2)44-26/h6,12-16,25,37H,4-5,7-10H2,1-3H3,(H2,36,38)/t12-,13+,14+,15-,16-,25+/m0/s1
• InChIKey: VHWSOUINMHLXET-YJODZLHRSA-N
• XLogP: 4.90
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.06
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 164943395) is 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@H]5C[C@@H](F)CN5C)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is VHWSOUINMHLXET-YJODZLHRSA-N. The full InChI is InChI=1S/C29H31ClF5N7O2/c1-11-6-17(36)38-23(20(11)29(33,34)35)18-21(30)26-19-24(22(18)32)39-28(43-10-15-7-13(31)8-41(15)3)40-27(19)42-9-14-4-5-16(37-14)25(42)12(2)44-26/h6,12-16,25,37H,4-5,7-10H2,1-3H3,(H2,36,38)/t12-,13+,14+,15-,16-,25+/m0/s1.

What are the key properties of 6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 640.06 g/mol, XLogP of 4.90, 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,9S)-12-chloro-14-fluoro-17-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-9-methyl-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164943395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).