5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide

C22H19F2N7O2 — CID 123431041

IUPAC5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESN#CCC1(NC(=O)c2cn[nH]c2Nc2ccccc2)CN(C(=O)Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H19F2N7O2/c23-17-7-6-15(10-18(17)24)28-21(33)31-12-22(13-31,8-9-25)29-20(32)16-11-26-30-19(16)27-14-4-2-1-3-5-14/h1-7,10-11H,8,12-13H2,(H,28,33)(H,29,32)(H2,26,27,30)
InChIKeyDGVOWRIGZUNXFL-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.36
Rot. Bonds6

About 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide

5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 123431041) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID123431041
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESN#CCC1(NC(=O)c2cn[nH]c2Nc2ccccc2)CN(C(=O)Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H19F2N7O2/c23-17-7-6-15(10-18(17)24)28-21(33)31-12-22(13-31,8-9-25)29-20(32)16-11-26-30-19(16)27-14-4-2-1-3-5-14/h1-7,10-11H,8,12-13H2,(H,28,33)(H,29,32)(H2,26,27,30)
InChIKeyDGVOWRIGZUNXFL-UHFFFAOYSA-N
XLogP3.36
TPSA125.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-anilino-N-[3-(cyanomethyl)-1-[(3,5-dimethylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
CID 123525180
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CID 123560017
N-[1-(cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-5-[(2-fluoro-4-pyridinyl)amino]-1H-pyrazole-4-carboxamide
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N-(3,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 60757426
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
4-(3-cyanophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
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N-(3,4-difluorophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108549
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
N-(2-cyanophenyl)-6-(3,4-difluoroanilino)pyridine-3-carboxamide
CID 109164997
N-(3,4-difluorophenyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
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N-(3-cyanophenyl)-6-(3,4-difluoroanilino)pyridine-3-carboxamide
CID 109165005
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 67391549

Frequently Asked Questions

What is the IUPAC name of 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide (CID 123431041) is 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide is N#CCC1(NC(=O)c2cn[nH]c2Nc2ccccc2)CN(C(=O)Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is DGVOWRIGZUNXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c23-17-7-6-15(10-18(17)24)28-21(33)31-12-22(13-31,8-9-25)29-20(32)16-11-26-30-19(16)27-14-4-2-1-3-5-14/h1-7,10-11H,8,12-13H2,(H,28,33)(H,29,32)(H2,26,27,30).
What are the key properties of 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-N-[3-(cyanomethyl)-1-[(3,4-difluorophenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123431041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).