4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

C26H23F4N5O3S — CID 118045964

IUPAC4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](C)c4cc(F)cc(S(C)(=O)=O)c4)c(F)c3)c2)cnn1C(F)F
InChIInChI=1S/C26H23F4N5O3S/c1-13(16-6-18(27)10-19(7-16)39(3,37)38)34-25(36)20-5-4-15(9-23(20)28)21-8-17(11-32-24(21)31)22-12-33-35(14(22)2)26(29)30/h4-13,26H,1-3H3,(H2,31,32)(H,34,36)/t13-/m1/s1
InChIKeyNFJZYGMPFFNIQO-CYBMUJFWSA-N
MW561.56 g/mol
LogP5.07
Rot. Bonds7

About 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118045964) has the molecular formula C26H23F4N5O3S and a molecular weight of 561.56 g/mol. Its IUPAC name is 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
PubChem CID118045964
Molecular FormulaC26H23F4N5O3S
Molecular Weight561.56 g/mol
Exact Mass561.15
IUPAC Name4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESCc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](C)c4cc(F)cc(S(C)(=O)=O)c4)c(F)c3)c2)cnn1C(F)F
InChIInChI=1S/C26H23F4N5O3S/c1-13(16-6-18(27)10-19(7-16)39(3,37)38)34-25(36)20-5-4-15(9-23(20)28)21-8-17(11-32-24(21)31)22-12-33-35(14(22)2)26(29)30/h4-13,26H,1-3H3,(H2,31,32)(H,34,36)/t13-/m1/s1
InChIKeyNFJZYGMPFFNIQO-CYBMUJFWSA-N
XLogP5.07
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (CID 118045964) is 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](C)c4cc(F)cc(S(C)(=O)=O)c4)c(F)c3)c2)cnn1C(F)F.
What is the InChIKey of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is NFJZYGMPFFNIQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H23F4N5O3S/c1-13(16-6-18(27)10-19(7-16)39(3,37)38)34-25(36)20-5-4-15(9-23(20)28)21-8-17(11-32-24(21)31)22-12-33-35(14(22)2)26(29)30/h4-13,26H,1-3H3,(H2,31,32)(H,34,36)/t13-/m1/s1.
What are the key properties of 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 561.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118045964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).