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

C25H27F2N5O3 — CID 142503978

IUPAC(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1F
InChIInChI=1S/C25H27F2N5O3/c1-35-21-7-5-15(11-17(21)27)25(9-3-2-4-10-25)24(34)32-14-16(26)12-20(32)23(33)30-22-8-6-18-19(29-22)13-28-31-18/h5-8,11,13,16,20H,2-4,9-10,12,14H2,1H3,(H,28,31)(H,29,30,33)/t16-,20-/m1/s1
InChIKeyIQSXIRMYLOUTLS-OXQOHEQNSA-N
MW483.52 g/mol
LogP3.89
Rot. Bonds5

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

(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 142503978) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is (2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
PubChem CID142503978
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1F
InChIInChI=1S/C25H27F2N5O3/c1-35-21-7-5-15(11-17(21)27)25(9-3-2-4-10-25)24(34)32-14-16(26)12-20(32)23(33)30-22-8-6-18-19(29-22)13-28-31-18/h5-8,11,13,16,20H,2-4,9-10,12,14H2,1H3,(H,28,31)(H,29,30,33)/t16-,20-/m1/s1
InChIKeyIQSXIRMYLOUTLS-OXQOHEQNSA-N
XLogP3.89
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (CID 142503978) is (2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1F.
What is the InChIKey of (2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is IQSXIRMYLOUTLS-OXQOHEQNSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-35-21-7-5-15(11-17(21)27)25(9-3-2-4-10-25)24(34)32-14-16(26)12-20(32)23(33)30-22-8-6-18-19(29-22)13-28-31-18/h5-8,11,13,16,20H,2-4,9-10,12,14H2,1H3,(H,28,31)(H,29,30,33)/t16-,20-/m1/s1.
What are the key properties of (2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142503978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).