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

C30H30ClF6N7O2 — CID 164943239

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

6-[(4R,7S,8S)-12-chloro-17-[[(8S)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164943239) has the molecular formula C30H30ClF6N7O2 and a molecular weight of 670.06 g/mol. Its IUPAC name is 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 164943239
• Molecular Formula: C30H30ClF6N7O2
• Molecular Weight: 670.06 g/mol
• Exact Mass: 669.21
• IUPAC Name: 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CO3)c1C(F)(F)F
• InChI: InChI=1S/C30H30ClF6N7O2/c1-13-7-17(38)40-23(20(13)30(35,36)37)18-21(31)25-19-24(22(18)32)41-27(46-12-28-5-2-6-43(28)11-29(33,34)10-28)42-26(19)44-8-14-3-4-15(39-14)16(44)9-45-25/h7,14-16,39H,2-6,8-12H2,1H3,(H2,38,40)/t14-,15+,16-,28+/m1/s1
• InChIKey: REMPGFQEXMTOEM-GLFXGXPYSA-N
• XLogP: 5.35
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.06
LogP ≤ 5	5.35
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)-6,6-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 164943239) is 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

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

The canonical SMILES for 6-[(4R,7S,8S)-12-chloro-17-[[(8S)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5CC(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)-6,6-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is REMPGFQEXMTOEM-GLFXGXPYSA-N. The full InChI is InChI=1S/C30H30ClF6N7O2/c1-13-7-17(38)40-23(20(13)30(35,36)37)18-21(31)25-19-24(22(18)32)41-27(46-12-28-5-2-6-43(28)11-29(33,34)10-28)42-26(19)44-8-14-3-4-15(39-14)16(44)9-45-25/h7,14-16,39H,2-6,8-12H2,1H3,(H2,38,40)/t14-,15+,16-,28+/m1/s1.

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

6-[(4R,7S,8S)-12-chloro-17-[[(8S)-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 670.06 g/mol, XLogP of 5.35, 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)-6,6-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]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164943239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).