(10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

C20H17ClF2N8O — CID 164600621

IUPAC(10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCC1(C)C[C@H](C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C20H17ClF2N8O/c1-20(2)6-11(12-8-27-30-9-14(16(22)23)29-18(30)15(12)20)19(32)28-10-5-13(21)17(24-7-10)31-25-3-4-26-31/h3-5,7-9,11,16H,6H2,1-2H3,(H,28,32)/t11-/m0/s1
InChIKeyJZCJRWIOLZFJIS-NSHDSACASA-N
MW458.86 g/mol
LogP3.70
Rot. Bonds4

About (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

(10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (PubChem CID 164600621) has the molecular formula C20H17ClF2N8O and a molecular weight of 458.86 g/mol. Its IUPAC name is (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.

Molecular Properties

Compound Name(10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
PubChem CID164600621
Molecular FormulaC20H17ClF2N8O
Molecular Weight458.86 g/mol
Exact Mass458.12
IUPAC Name(10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCC1(C)C[C@H](C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C20H17ClF2N8O/c1-20(2)6-11(12-8-27-30-9-14(16(22)23)29-18(30)15(12)20)19(32)28-10-5-13(21)17(24-7-10)31-25-3-4-26-31/h3-5,7-9,11,16H,6H2,1-2H3,(H,28,32)/t11-/m0/s1
InChIKeyJZCJRWIOLZFJIS-NSHDSACASA-N
XLogP3.70
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The IUPAC name of (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (CID 164600621) is (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.
What is the SMILES notation for (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The canonical SMILES for (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is CC1(C)C[C@H](C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnn3cc(C(F)F)nc3c21.
What is the InChIKey of (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The InChIKey is JZCJRWIOLZFJIS-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClF2N8O/c1-20(2)6-11(12-8-27-30-9-14(16(22)23)29-18(30)15(12)20)19(32)28-10-5-13(21)17(24-7-10)31-25-3-4-26-31/h3-5,7-9,11,16H,6H2,1-2H3,(H,28,32)/t11-/m0/s1.
What are the key properties of (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
(10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide has a molecular weight of 458.86 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is sourced from PubChem (CID 164600621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).