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

C25H20F3N9O2 — CID 175991760

IUPAC(3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2C[C@@](C)(c3ccn(C(F)F)n3)c3c2cnc2cc(F)nn32)cnc1-c1ncccn1
InChIInChI=1S/C25H20F3N9O2/c1-25(17-4-7-36(34-17)24(27)28)10-14(15-12-31-19-9-18(26)35-37(19)21(15)25)23(38)33-13-8-16(39-2)20(32-11-13)22-29-5-3-6-30-22/h3-9,11-12,14,24H,10H2,1-2H3,(H,33,38)/t14-,25-/m0/s1
InChIKeyGBUVNYKWNOOPNV-SXBQZSJRSA-N
MW535.49 g/mol
LogP3.75
Rot. Bonds6

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

(3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 175991760) has the molecular formula C25H20F3N9O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is (3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-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)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID175991760
Molecular FormulaC25H20F3N9O2
Molecular Weight535.49 g/mol
Exact Mass535.17
IUPAC Name(3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2C[C@@](C)(c3ccn(C(F)F)n3)c3c2cnc2cc(F)nn32)cnc1-c1ncccn1
InChIInChI=1S/C25H20F3N9O2/c1-25(17-4-7-36(34-17)24(27)28)10-14(15-12-31-19-9-18(26)35-37(19)21(15)25)23(38)33-13-8-16(39-2)20(32-11-13)22-29-5-3-6-30-22/h3-9,11-12,14,24H,10H2,1-2H3,(H,33,38)/t14-,25-/m0/s1
InChIKeyGBUVNYKWNOOPNV-SXBQZSJRSA-N
XLogP3.75
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-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)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 175991760) is (3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-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)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-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)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is COc1cc(NC(=O)[C@H]2C[C@@](C)(c3ccn(C(F)F)n3)c3c2cnc2cc(F)nn32)cnc1-c1ncccn1.
What is the InChIKey of (3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is GBUVNYKWNOOPNV-SXBQZSJRSA-N. The full InChI is InChI=1S/C25H20F3N9O2/c1-25(17-4-7-36(34-17)24(27)28)10-14(15-12-31-19-9-18(26)35-37(19)21(15)25)23(38)33-13-8-16(39-2)20(32-11-13)22-29-5-3-6-30-22/h3-9,11-12,14,24H,10H2,1-2H3,(H,33,38)/t14-,25-/m0/s1.
What are the key properties of (3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-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 535.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-N-(5-methoxy-6-pyrimidin-2-yl-3-pyridinyl)-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 175991760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).