(2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

C25H24F5N5O3 — CID 146500463

IUPAC(2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1c(F)cc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1F
InChIInChI=1S/C25H24F5N5O3/c1-38-21-15(27)8-13(9-16(21)28)24(4-6-25(29,30)7-5-24)23(37)35-12-14(26)10-19(35)22(36)33-20-3-2-17-18(32-20)11-31-34-17/h2-3,8-9,11,14,19H,4-7,10,12H2,1H3,(H,31,34)(H,32,33,36)/t14-,19-/m1/s1
InChIKeyUFEKXQUEHFRBOH-AUUYWEPGSA-N
MW537.49 g/mol
LogP4.27
Rot. Bonds5

About (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

(2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 146500463) has the molecular formula C25H24F5N5O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
PubChem CID146500463
Molecular FormulaC25H24F5N5O3
Molecular Weight537.49 g/mol
Exact Mass537.18
IUPAC Name(2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1c(F)cc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1F
InChIInChI=1S/C25H24F5N5O3/c1-38-21-15(27)8-13(9-16(21)28)24(4-6-25(29,30)7-5-24)23(37)35-12-14(26)10-19(35)22(36)33-20-3-2-17-18(32-20)11-31-34-17/h2-3,8-9,11,14,19H,4-7,10,12H2,1H3,(H,31,34)(H,32,33,36)/t14-,19-/m1/s1
InChIKeyUFEKXQUEHFRBOH-AUUYWEPGSA-N
XLogP4.27
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-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-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (CID 146500463) is (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is COc1c(F)cc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1F.
What is the InChIKey of (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is UFEKXQUEHFRBOH-AUUYWEPGSA-N. The full InChI is InChI=1S/C25H24F5N5O3/c1-38-21-15(27)8-13(9-16(21)28)24(4-6-25(29,30)7-5-24)23(37)35-12-14(26)10-19(35)22(36)33-20-3-2-17-18(32-20)11-31-34-17/h2-3,8-9,11,14,19H,4-7,10,12H2,1H3,(H,31,34)(H,32,33,36)/t14-,19-/m1/s1.
What are the key properties of (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
(2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 537.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146500463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).