6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C31H30ClF6N7O2 — CID 164943228

About 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164943228) has the molecular formula C31H30ClF6N7O2 and a molecular weight of 682.07 g/mol. Its IUPAC name is 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 164943228
• Molecular Formula: C31H30ClF6N7O2
• Molecular Weight: 682.07 g/mol
• Exact Mass: 681.21
• IUPAC Name: 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5CC(=C(F)F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CO3)c1C(F)(F)F
• InChI: InChI=1S/C31H30ClF6N7O2/c1-13-7-18(39)41-24(21(13)31(36,37)38)19-22(32)26-20-25(23(19)33)42-29(47-12-30-5-2-6-44(30)9-14(8-30)27(34)35)43-28(20)45-10-15-3-4-16(40-15)17(45)11-46-26/h7,15-17,40H,2-6,8-12H2,1H3,(H2,39,41)/t15-,16+,17-,30+/m1/s1
• InChIKey: VDRBWQWBWULSSY-TUSPEQESSA-N
• XLogP: 5.86
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.07
LogP ≤ 5	5.86
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-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 164943228) is 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5CC(=C(F)F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CO3)c1C(F)(F)F.

What is the InChIKey of 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is VDRBWQWBWULSSY-TUSPEQESSA-N. The full InChI is InChI=1S/C31H30ClF6N7O2/c1-13-7-18(39)41-24(21(13)31(36,37)38)19-22(32)26-20-25(23(19)33)42-29(47-12-30-5-2-6-44(30)9-14(8-30)27(34)35)43-28(20)45-10-15-3-4-16(40-15)17(45)11-46-26/h7,15-17,40H,2-6,8-12H2,1H3,(H2,39,41)/t15-,16+,17-,30+/m1/s1.

What are the key properties of 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[(4R,7S,8S)-12-chloro-17-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 682.07 g/mol, XLogP of 5.86, 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-[[(8S)-6-(difluoromethylidene)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164943228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).