(3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C24H16ClF4N9O — CID 170741262

About (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 170741262) has the molecular formula C24H16ClF4N9O and a molecular weight of 557.90 g/mol. Its IUPAC name is (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 170741262
• Molecular Formula: C24H16ClF4N9O
• Molecular Weight: 557.90 g/mol
• Exact Mass: 557.11
• IUPAC Name: (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: C[C@]1(c2cnn(C(F)F)c2)C[C@H](C(=O)Nc2cnc(-c3ncc(F)cn3)c(Cl)c2)c2cnc3cc(F)nn3c21
• InChI: InChI=1S/C24H16ClF4N9O/c1-24(11-5-34-37(10-11)23(28)29)4-14(15-9-30-18-3-17(27)36-38(18)20(15)24)22(39)35-13-2-16(25)19(31-8-13)21-32-6-12(26)7-33-21/h2-3,5-10,14,23H,4H2,1H3,(H,35,39)/t14-,24+/m0/s1
• InChIKey: BAEXRDYSKLMHRV-LFPIHBKWSA-N
• XLogP: 4.54
• TPSA: 115.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.90
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 170741262) is (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@]1(c2cnn(C(F)F)c2)C[C@H](C(=O)Nc2cnc(-c3ncc(F)cn3)c(Cl)c2)c2cnc3cc(F)nn3c21.

What is the InChIKey of (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is BAEXRDYSKLMHRV-LFPIHBKWSA-N. The full InChI is InChI=1S/C24H16ClF4N9O/c1-24(11-5-34-37(10-11)23(28)29)4-14(15-9-30-18-3-17(27)36-38(18)20(15)24)22(39)35-13-2-16(25)19(31-8-13)21-32-6-12(26)7-33-21/h2-3,5-10,14,23H,4H2,1H3,(H,35,39)/t14-,24+/m0/s1.

What are the key properties of (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

(3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 557.90 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-[5-chloro-6-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 170741262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).