5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide

C23H26ClF2N7O2S — CID 169124947

IUPAC5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1cc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(-c3cnn(C)c3)c(Cl)c2C)ccn1
InChIInChI=1S/C23H26ClF2N7O2S/c1-14-18(22(34)30-16-5-8-28-17(11-16)36(3,27)35)21(33-9-4-6-23(25,26)7-10-33)31-20(19(14)24)15-12-29-32(2)13-15/h5,8,11-13,27H,4,6-7,9-10H2,1-3H3,(H,28,30,34)/t36-/m1/s1
InChIKeyYAXHFCQEHCIHMO-PSXMRANNSA-N
MW538.02 g/mol
LogP4.75
Rot. Bonds5

About 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide

5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 169124947) has the molecular formula C23H26ClF2N7O2S and a molecular weight of 538.02 g/mol. Its IUPAC name is 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide
PubChem CID169124947
Molecular FormulaC23H26ClF2N7O2S
Molecular Weight538.02 g/mol
Exact Mass537.15
IUPAC Name5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1cc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(-c3cnn(C)c3)c(Cl)c2C)ccn1
InChIInChI=1S/C23H26ClF2N7O2S/c1-14-18(22(34)30-16-5-8-28-17(11-16)36(3,27)35)21(33-9-4-6-23(25,26)7-10-33)31-20(19(14)24)15-12-29-32(2)13-15/h5,8,11-13,27H,4,6-7,9-10H2,1-3H3,(H,28,30,34)/t36-/m1/s1
InChIKeyYAXHFCQEHCIHMO-PSXMRANNSA-N
XLogP4.75
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide (CID 169124947) is 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide is [H]N=[S@](C)(=O)c1cc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(-c3cnn(C)c3)c(Cl)c2C)ccn1.
What is the InChIKey of 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is YAXHFCQEHCIHMO-PSXMRANNSA-N. The full InChI is InChI=1S/C23H26ClF2N7O2S/c1-14-18(22(34)30-16-5-8-28-17(11-16)36(3,27)35)21(33-9-4-6-23(25,26)7-10-33)31-20(19(14)24)15-12-29-32(2)13-15/h5,8,11-13,27H,4,6-7,9-10H2,1-3H3,(H,28,30,34)/t36-/m1/s1.
What are the key properties of 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide?
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 538.02 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 169124947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).