1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide

C26H20ClF3N6O3 — CID 118323364

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3c(F)cc(F)cc3Cl)c2)c2cnccc12
InChIInChI=1S/C26H20ClF3N6O3/c27-18-7-14(28)8-19(30)23(18)13-2-1-3-16(6-13)33-26(39)20-9-15(29)11-35(20)22(37)12-36-21-10-32-5-4-17(21)24(34-36)25(31)38/h1-8,10,15,20H,9,11-12H2,(H2,31,38)(H,33,39)/t15-,20+/m1/s1
InChIKeyBWYFLTRSLSECMP-QRWLVFNGSA-N
MW556.93 g/mol
LogP3.71
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 118323364) has the molecular formula C26H20ClF3N6O3 and a molecular weight of 556.93 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID118323364
Molecular FormulaC26H20ClF3N6O3
Molecular Weight556.93 g/mol
Exact Mass556.12
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3c(F)cc(F)cc3Cl)c2)c2cnccc12
InChIInChI=1S/C26H20ClF3N6O3/c27-18-7-14(28)8-19(30)23(18)13-2-1-3-16(6-13)33-26(39)20-9-15(29)11-35(20)22(37)12-36-21-10-32-5-4-17(21)24(34-36)25(31)38/h1-8,10,15,20H,9,11-12H2,(H2,31,38)(H,33,39)/t15-,20+/m1/s1
InChIKeyBWYFLTRSLSECMP-QRWLVFNGSA-N
XLogP3.71
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.93
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide (CID 118323364) is 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3c(F)cc(F)cc3Cl)c2)c2cnccc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is BWYFLTRSLSECMP-QRWLVFNGSA-N. The full InChI is InChI=1S/C26H20ClF3N6O3/c27-18-7-14(28)8-19(30)23(18)13-2-1-3-16(6-13)33-26(39)20-9-15(29)11-35(20)22(37)12-36-21-10-32-5-4-17(21)24(34-36)25(31)38/h1-8,10,15,20H,9,11-12H2,(H2,31,38)(H,33,39)/t15-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 556.93 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,6-difluorophenyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 118323364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).