(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

C27H30F3N5O3 — CID 142504242

IUPAC(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C27H30F3N5O3/c1-25(2,38)16-3-5-17(6-4-16)26(9-11-27(29,30)12-10-26)24(37)35-15-18(28)13-21(35)23(36)33-22-8-7-19-20(32-22)14-31-34-19/h3-8,14,18,21,38H,9-13,15H2,1-2H3,(H,31,34)(H,32,33,36)/t18-,21-/m1/s1
InChIKeyIYUQUZYZFLAOBL-WIYYLYMNSA-N
MW529.56 g/mol
LogP4.21
Rot. Bonds5

About (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 142504242) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
PubChem CID142504242
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Name(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C27H30F3N5O3/c1-25(2,38)16-3-5-17(6-4-16)26(9-11-27(29,30)12-10-26)24(37)35-15-18(28)13-21(35)23(36)33-22-8-7-19-20(32-22)14-31-34-19/h3-8,14,18,21,38H,9-13,15H2,1-2H3,(H,31,34)(H,32,33,36)/t18-,21-/m1/s1
InChIKeyIYUQUZYZFLAOBL-WIYYLYMNSA-N
XLogP4.21
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (CID 142504242) is (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is IYUQUZYZFLAOBL-WIYYLYMNSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-25(2,38)16-3-5-17(6-4-16)26(9-11-27(29,30)12-10-26)24(37)35-15-18(28)13-21(35)23(36)33-22-8-7-19-20(32-22)14-31-34-19/h3-8,14,18,21,38H,9-13,15H2,1-2H3,(H,31,34)(H,32,33,36)/t18-,21-/m1/s1.
What are the key properties of (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142504242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).