1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide

C19H21F2N5O3 — CID 89470726

IUPAC1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
SMILESC[C@@](O)(c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1)C(F)F
InChIInChI=1S/C19H21F2N5O3/c1-19(28,18(20)21)12-2-4-13(5-3-12)24-17-14(16(23)27)9-26(25-17)15-10-29-7-6-11(15)8-22/h2-5,9,11,15,18,28H,6-7,10H2,1H3,(H2,23,27)(H,24,25)/t11-,15+,19+/m0/s1
InChIKeyTWGKDJAUEJWZFH-SVBQJQNYSA-N
MW405.41 g/mol
LogP2.30
Rot. Bonds6

About 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide

1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide (PubChem CID 89470726) has the molecular formula C19H21F2N5O3 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
PubChem CID89470726
Molecular FormulaC19H21F2N5O3
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
SMILESC[C@@](O)(c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1)C(F)F
InChIInChI=1S/C19H21F2N5O3/c1-19(28,18(20)21)12-2-4-13(5-3-12)24-17-14(16(23)27)9-26(25-17)15-10-29-7-6-11(15)8-22/h2-5,9,11,15,18,28H,6-7,10H2,1H3,(H2,23,27)(H,24,25)/t11-,15+,19+/m0/s1
InChIKeyTWGKDJAUEJWZFH-SVBQJQNYSA-N
XLogP2.30
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide (CID 89470726) is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide is C[C@@](O)(c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1)C(F)F.
What is the InChIKey of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
The InChIKey is TWGKDJAUEJWZFH-SVBQJQNYSA-N. The full InChI is InChI=1S/C19H21F2N5O3/c1-19(28,18(20)21)12-2-4-13(5-3-12)24-17-14(16(23)27)9-26(25-17)15-10-29-7-6-11(15)8-22/h2-5,9,11,15,18,28H,6-7,10H2,1H3,(H2,23,27)(H,24,25)/t11-,15+,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).