3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline

C31H33ClF5N7O2 — CID 170677465

About 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline

3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline (PubChem CID 170677465) has the molecular formula C31H33ClF5N7O2 and a molecular weight of 666.10 g/mol. Its IUPAC name is 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline.

Molecular Properties

• Compound Name: 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline
• PubChem CID: 170677465
• Molecular Formula: C31H33ClF5N7O2
• Molecular Weight: 666.10 g/mol
• Exact Mass: 665.23
• IUPAC Name: 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline
• SMILES: C[C@@H]1Oc2nc(-c3cc(N)c(F)c(Cl)c3CC(F)F)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12
• InChI: InChI=1S/C31H33ClF5N7O2/c1-13-27-19-4-3-15(39-19)11-44(27)28-21-26(41-30(42-28)45-12-31-5-2-6-43(31)10-14(33)9-31)24(37)25(40-29(21)46-13)17-7-18(38)23(36)22(32)16(17)8-20(34)35/h7,13-15,19-20,27,39H,2-6,8-12,38H2,1H3/t13-,14+,15+,19-,27+,31-/m0/s1
• InChIKey: HKSZLCRIABTHPC-MGFLVKECSA-N
• XLogP: 5.06
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.10
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline?

The IUPAC name of 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline (CID 170677465) is 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline.

What is the SMILES notation for 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline?

The canonical SMILES for 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline is C[C@@H]1Oc2nc(-c3cc(N)c(F)c(Cl)c3CC(F)F)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12.

What is the InChIKey of 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline?

The InChIKey is HKSZLCRIABTHPC-MGFLVKECSA-N. The full InChI is InChI=1S/C31H33ClF5N7O2/c1-13-27-19-4-3-15(39-19)11-44(27)28-21-26(41-30(42-28)45-12-31-5-2-6-43(31)10-14(33)9-31)24(37)25(40-29(21)46-13)17-7-18(38)23(36)22(32)16(17)8-20(34)35/h7,13-15,19-20,27,39H,2-6,8-12,38H2,1H3/t13-,14+,15+,19-,27+,31-/m0/s1.

What are the key properties of 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline?

3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline has a molecular weight of 666.10 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-(2,2-difluoroethyl)-2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]aniline is sourced from PubChem (CID 170677465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).