(4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C34H34F2N6O2 — CID 167616964

About (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167616964) has the molecular formula C34H34F2N6O2 and a molecular weight of 596.68 g/mol. Its IUPAC name is (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167616964
• Molecular Formula: C34H34F2N6O2
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.27
• IUPAC Name: (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(C)ccc5[nH]ncc45)c(F)c31)N1C[C@@H](C)CC[C@@H]1C(=O)N2C
• InChI: InChI=1S/C34H34F2N6O2/c1-16(2)28-29(19(5)11-12-37-28)42-30-20(31-32(34(42)44)40(6)33(43)24-10-7-17(3)15-41(24)31)13-22(35)26(27(30)36)25-18(4)8-9-23-21(25)14-38-39-23/h8-9,11-14,16-17,24H,7,10,15H2,1-6H3,(H,38,39)/t17-,24+/m0/s1
• InChIKey: SWRKPAXHMKGFHN-BXKMTCNYSA-N
• XLogP: 6.53
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167616964) is (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(C)ccc5[nH]ncc45)c(F)c31)N1C[C@@H](C)CC[C@@H]1C(=O)N2C.

What is the InChIKey of (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is SWRKPAXHMKGFHN-BXKMTCNYSA-N. The full InChI is InChI=1S/C34H34F2N6O2/c1-16(2)28-29(19(5)11-12-37-28)42-30-20(31-32(34(42)44)40(6)33(43)24-10-7-17(3)15-41(24)31)13-22(35)26(27(30)36)25-18(4)8-9-23-21(25)14-38-39-23/h8-9,11-14,16-17,24H,7,10,15H2,1-6H3,(H,38,39)/t17-,24+/m0/s1.

What are the key properties of (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 596.68 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-14,16-difluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167616964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).