3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine

C28H25ClF2N8O2 — CID 176974307

About 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine

3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine (PubChem CID 176974307) has the molecular formula C28H25ClF2N8O2 and a molecular weight of 579.01 g/mol. Its IUPAC name is 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
• PubChem CID: 176974307
• Molecular Formula: C28H25ClF2N8O2
• Molecular Weight: 579.01 g/mol
• Exact Mass: 578.18
• IUPAC Name: 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine
• SMILES: COc1nc2c3c(nc(-c4c(C5CC5)c(Cl)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2C(C)c1cc(F)cnc1N
• InChI: InChI=1S/C28H25ClF2N8O2/c1-11-10-41-27-21-24(36-28(40-3)37-26(21)39(11)12(2)15-6-14(30)8-33-25(15)32)22(31)23(35-27)20-16-9-34-38-18(16)7-17(29)19(20)13-4-5-13/h6-9,11-13H,4-5,10H2,1-3H3,(H2,32,33)(H,34,38)/t11-,12?/m0/s1
• InChIKey: MNKFIBLMCHIYBQ-PXYINDEMSA-N
• XLogP: 5.71
• TPSA: 127.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.01
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The IUPAC name of 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine (CID 176974307) is 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine.

What is the SMILES notation for 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The canonical SMILES for 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine is COc1nc2c3c(nc(-c4c(C5CC5)c(Cl)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2C(C)c1cc(F)cnc1N.

What is the InChIKey of 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

The InChIKey is MNKFIBLMCHIYBQ-PXYINDEMSA-N. The full InChI is InChI=1S/C28H25ClF2N8O2/c1-11-10-41-27-21-24(36-28(40-3)37-26(21)39(11)12(2)15-6-14(30)8-33-25(15)32)22(31)23(35-27)20-16-9-34-38-18(16)7-17(29)19(20)13-4-5-13/h6-9,11-13H,4-5,10H2,1-3H3,(H2,32,33)(H,34,38)/t11-,12?/m0/s1.

What are the key properties of 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine?

3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine has a molecular weight of 579.01 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(12S)-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-6-fluoro-3-methoxy-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-5-fluoropyridin-2-amine is sourced from PubChem (CID 176974307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).