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

C25H26F3N5O3 — CID 142504121

IUPAC(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)c1
InChIInChI=1S/C25H26F3N5O3/c1-36-17-4-2-3-15(11-17)24(7-9-25(27,28)10-8-24)23(35)33-14-16(26)12-20(33)22(34)31-21-6-5-18-19(30-21)13-29-32-18/h2-6,11,13,16,20H,7-10,12,14H2,1H3,(H,29,32)(H,30,31,34)/t16-,20-/m1/s1
InChIKeyWZUIJDIGZBBYJS-OXQOHEQNSA-N
MW501.51 g/mol
LogP3.99
Rot. Bonds5

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

(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 142504121) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is (2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)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-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
PubChem CID142504121
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)c1
InChIInChI=1S/C25H26F3N5O3/c1-36-17-4-2-3-15(11-17)24(7-9-25(27,28)10-8-24)23(35)33-14-16(26)12-20(33)22(34)31-21-6-5-18-19(30-21)13-29-32-18/h2-6,11,13,16,20H,7-10,12,14H2,1H3,(H,29,32)(H,30,31,34)/t16-,20-/m1/s1
InChIKeyWZUIJDIGZBBYJS-OXQOHEQNSA-N
XLogP3.99
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)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-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (CID 142504121) is (2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is COc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)c1.
What is the InChIKey of (2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is WZUIJDIGZBBYJS-OXQOHEQNSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-36-17-4-2-3-15(11-17)24(7-9-25(27,28)10-8-24)23(35)33-14-16(26)12-20(33)22(34)31-21-6-5-18-19(30-21)13-29-32-18/h2-6,11,13,16,20H,7-10,12,14H2,1H3,(H,29,32)(H,30,31,34)/t16-,20-/m1/s1.
What are the key properties of (2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142504121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).