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

C25H27ClF3N5O3 — CID 142504102

IUPAC(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.Cl
InChIInChI=1S/C25H26F3N5O3.ClH/c1-36-17-4-2-15(3-5-17)24(8-10-25(27,28)11-9-24)23(35)33-14-16(26)12-20(33)22(34)31-21-7-6-18-19(30-21)13-29-32-18;/h2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);1H/t16-,20-;/m1./s1
InChIKeyMLQVALBKHZZXDR-KYSFMIDTSA-N
MW537.97 g/mol
LogP4.41
Rot. Bonds5

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

(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 142504102) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID142504102
Molecular FormulaC25H27ClF3N5O3
Molecular Weight537.97 g/mol
Exact Mass537.18
IUPAC Name(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.Cl
InChIInChI=1S/C25H26F3N5O3.ClH/c1-36-17-4-2-15(3-5-17)24(8-10-25(27,28)11-9-24)23(35)33-14-16(26)12-20(33)22(34)31-21-7-6-18-19(30-21)13-29-32-18;/h2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);1H/t16-,20-;/m1./s1
InChIKeyMLQVALBKHZZXDR-KYSFMIDTSA-N
XLogP4.41
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.97
LogP ≤ 54.41
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-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 142504102) is (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride is COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.Cl.
What is the InChIKey of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MLQVALBKHZZXDR-KYSFMIDTSA-N. The full InChI is InChI=1S/C25H26F3N5O3.ClH/c1-36-17-4-2-15(3-5-17)24(8-10-25(27,28)11-9-24)23(35)33-14-16(26)12-20(33)22(34)31-21-7-6-18-19(30-21)13-29-32-18;/h2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);1H/t16-,20-;/m1./s1.
What are the key properties of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride?
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 537.97 g/mol, XLogP of 4.41, 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-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 142504102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).