6-[(4R,7S,8S)-12-chloro-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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

C34H37ClF5N7O2 — CID 164943284

About 6-[(4R,7S,8S)-12-chloro-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 164943284) has the molecular formula C34H37ClF5N7O2 and a molecular weight of 706.16 g/mol. Its IUPAC name is 6-[(4R,7S,8S)-12-chloro-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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: 164943284
• Molecular Formula: C34H37ClF5N7O2
• Molecular Weight: 706.16 g/mol
• Exact Mass: 705.26
• IUPAC Name: 6-[(4R,7S,8S)-12-chloro-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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: C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4CCCF)C1
• InChI: InChI=1S/C34H37ClF5N7O2/c1-17-12-33(7-3-9-45(33)13-17)16-49-32-43-29-24-30(26(35)23(27(29)37)28-25(34(38,39)40)18(2)11-22(41)42-28)48-15-21-20-6-5-19(46(20)10-4-8-36)14-47(21)31(24)44-32/h11,19-21H,1,3-10,12-16H2,2H3,(H2,41,42)/t19-,20+,21-,33+/m1/s1
• InChIKey: MRTPNOGIRPJEOZ-BICWAAJMSA-N
• XLogP: 6.34
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.16
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,7S,8S)-12-chloro-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 164943284) is 6-[(4R,7S,8S)-12-chloro-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4CCCF)C1.

What is the InChIKey of 6-[(4R,7S,8S)-12-chloro-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 MRTPNOGIRPJEOZ-BICWAAJMSA-N. The full InChI is InChI=1S/C34H37ClF5N7O2/c1-17-12-33(7-3-9-45(33)13-17)16-49-32-43-29-24-30(26(35)23(27(29)37)28-25(34(38,39)40)18(2)11-22(41)42-28)48-15-21-20-6-5-19(46(20)10-4-8-36)14-47(21)31(24)44-32/h11,19-21H,1,3-10,12-16H2,2H3,(H2,41,42)/t19-,20+,21-,33+/m1/s1.

What are the key properties of 6-[(4R,7S,8S)-12-chloro-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 706.16 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,7S,8S)-12-chloro-14-fluoro-20-(3-fluoropropyl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-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 164943284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).