4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide

C23H28F2N8O3S — CID 169488829

IUPAC4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide
SMILESCC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F
InChIInChI=1S/C23H28F2N8O3S/c1-3-14(2)30-18-10-21(28-12-17(18)23(34)27-8-6-19(24)25)31-20-7-9-26-22(32-20)15-11-29-33(13-15)37(35,36)16-4-5-16/h7,9-14,16,19H,3-6,8H2,1-2H3,(H,27,34)(H2,26,28,30,31,32)/t14-/m0/s1
InChIKeyMXDOLPJSGCLVEB-AWEZNQCLSA-N
MW534.59 g/mol
LogP3.41
Rot. Bonds12

About 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide

4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide (PubChem CID 169488829) has the molecular formula C23H28F2N8O3S and a molecular weight of 534.59 g/mol. Its IUPAC name is 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide
PubChem CID169488829
Molecular FormulaC23H28F2N8O3S
Molecular Weight534.59 g/mol
Exact Mass534.20
IUPAC Name4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide
SMILESCC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F
InChIInChI=1S/C23H28F2N8O3S/c1-3-14(2)30-18-10-21(28-12-17(18)23(34)27-8-6-19(24)25)31-20-7-9-26-22(32-20)15-11-29-33(13-15)37(35,36)16-4-5-16/h7,9-14,16,19H,3-6,8H2,1-2H3,(H,27,34)(H2,26,28,30,31,32)/t14-/m0/s1
InChIKeyMXDOLPJSGCLVEB-AWEZNQCLSA-N
XLogP3.41
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide (CID 169488829) is 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide is CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F.
What is the InChIKey of 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide?
The InChIKey is MXDOLPJSGCLVEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28F2N8O3S/c1-3-14(2)30-18-10-21(28-12-17(18)23(34)27-8-6-19(24)25)31-20-7-9-26-22(32-20)15-11-29-33(13-15)37(35,36)16-4-5-16/h7,9-14,16,19H,3-6,8H2,1-2H3,(H,27,34)(H2,26,28,30,31,32)/t14-/m0/s1.
What are the key properties of 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide?
4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 3.41, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(3,3-difluoropropyl)pyridine-3-carboxamide is sourced from PubChem (CID 169488829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).