(4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene

C31H33ClF2N8O2 — CID 170677428

IUPAC(4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene
SMILESCc1cc2[nH]ncc2c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1Cl
InChIInChI=1S/C31H33ClF2N8O2/c1-14-8-20-18(10-35-40-20)21(23(14)32)25-24(34)26-22-28(39-30(38-26)43-13-31-6-3-7-41(31)11-16(33)9-31)42-12-17-4-5-19(36-17)27(42)15(2)44-29(22)37-25/h8,10,15-17,19,27,36H,3-7,9,11-13H2,1-2H3,(H,35,40)/t15-,16+,17+,19-,27+,31-/m0/s1
InChIKeyWQOIZCGWMFDEPG-XNPCXDAASA-N
MW623.11 g/mol
LogP4.71
Rot. Bonds4

About (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene

(4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene (PubChem CID 170677428) has the molecular formula C31H33ClF2N8O2 and a molecular weight of 623.11 g/mol. Its IUPAC name is (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene.

Molecular Properties

Compound Name(4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene
PubChem CID170677428
Molecular FormulaC31H33ClF2N8O2
Molecular Weight623.11 g/mol
Exact Mass622.24
IUPAC Name(4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene
SMILESCc1cc2[nH]ncc2c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1Cl
InChIInChI=1S/C31H33ClF2N8O2/c1-14-8-20-18(10-35-40-20)21(23(14)32)25-24(34)26-22-28(39-30(38-26)43-13-31-6-3-7-41(31)11-16(33)9-31)42-12-17-4-5-19(36-17)27(42)15(2)44-29(22)37-25/h8,10,15-17,19,27,36H,3-7,9,11-13H2,1-2H3,(H,35,40)/t15-,16+,17+,19-,27+,31-/m0/s1
InChIKeyWQOIZCGWMFDEPG-XNPCXDAASA-N
XLogP4.71
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.11
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene?
The IUPAC name of (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene (CID 170677428) is (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene.
What is the SMILES notation for (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene?
The canonical SMILES for (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene is Cc1cc2[nH]ncc2c(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1Cl.
What is the InChIKey of (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene?
The InChIKey is WQOIZCGWMFDEPG-XNPCXDAASA-N. The full InChI is InChI=1S/C31H33ClF2N8O2/c1-14-8-20-18(10-35-40-20)21(23(14)32)25-24(34)26-22-28(39-30(38-26)43-13-31-6-3-7-41(31)11-16(33)9-31)42-12-17-4-5-19(36-17)27(42)15(2)44-29(22)37-25/h8,10,15-17,19,27,36H,3-7,9,11-13H2,1-2H3,(H,35,40)/t15-,16+,17+,19-,27+,31-/m0/s1.
What are the key properties of (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene?
(4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene has a molecular weight of 623.11 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,9S)-13-(5-chloro-6-methyl-1H-indazol-4-yl)-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-pentaene is sourced from PubChem (CID 170677428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).