(3R,5S)-N-[5-chloro-6-[(1-oxothietan-1-ylidene)amino]-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

C23H20ClF3N8O2S — CID 170741182

About (3R,5S)-N-[5-chloro-6-[(1-oxothietan-1-ylidene)amino]-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-[(1-oxothietan-1-ylidene)amino]-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 170741182) has the molecular formula C23H20ClF3N8O2S and a molecular weight of 564.98 g/mol. Its IUPAC name is (3R,5S)-N-[5-chloro-6-[(1-oxothietan-1-ylidene)amino]-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-[(1-oxothietan-1-ylidene)amino]-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: 170741182
• Molecular Formula: C23H20ClF3N8O2S
• Molecular Weight: 564.98 g/mol
• Exact Mass: 564.11
• IUPAC Name: (3R,5S)-N-[5-chloro-6-[(1-oxothietan-1-ylidene)amino]-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(N=S3(=O)CCC3)c(Cl)c2)c2cnc3cc(F)nn3c21
• InChI: InChI=1S/C23H20ClF3N8O2S/c1-23(12-8-30-34(11-12)22(26)27)7-14(15-10-28-18-6-17(25)32-35(18)19(15)23)21(36)31-13-5-16(24)20(29-9-13)33-38(37)3-2-4-38/h5-6,8-11,14,22H,2-4,7H2,1H3,(H,31,36)/t14-,23+/m0/s1
• InChIKey: HWZOLOONIPAAGO-LFVRLGFBSA-N
• XLogP: 4.44
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.98
LogP ≤ 5	4.44
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-[(1-oxothietan-1-ylidene)amino]-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-[(1-oxothietan-1-ylidene)amino]-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 170741182) is (3R,5S)-N-[5-chloro-6-[(1-oxothietan-1-ylidene)amino]-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-[(1-oxothietan-1-ylidene)amino]-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-[(1-oxothietan-1-ylidene)amino]-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(N=S3(=O)CCC3)c(Cl)c2)c2cnc3cc(F)nn3c21.

What is the InChIKey of (3R,5S)-N-[5-chloro-6-[(1-oxothietan-1-ylidene)amino]-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 HWZOLOONIPAAGO-LFVRLGFBSA-N. The full InChI is InChI=1S/C23H20ClF3N8O2S/c1-23(12-8-30-34(11-12)22(26)27)7-14(15-10-28-18-6-17(25)32-35(18)19(15)23)21(36)31-13-5-16(24)20(29-9-13)33-38(37)3-2-4-38/h5-6,8-11,14,22H,2-4,7H2,1H3,(H,31,36)/t14-,23+/m0/s1.

What are the key properties of (3R,5S)-N-[5-chloro-6-[(1-oxothietan-1-ylidene)amino]-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-[(1-oxothietan-1-ylidene)amino]-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 564.98 g/mol, XLogP of 4.44, 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-[(1-oxothietan-1-ylidene)amino]-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 170741182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).