1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C21H21FN8O — CID 90344002

IUPAC1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CN(Cc2cccnn2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN8O/c22-15-3-5-16(6-4-15)26-21-18(20(24)31)13-30(28-21)19-7-9-29(11-14(19)10-23)12-17-2-1-8-25-27-17/h1-6,8,13-14,19H,7,9,11-12H2,(H2,24,31)(H,26,28)/t14-,19-/m1/s1
InChIKeyZFUYEUYCCYOCFR-AUUYWEPGSA-N
MW420.45 g/mol
LogP2.24
Rot. Bonds6

About 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90344002) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90344002
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CN(Cc2cccnn2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN8O/c22-15-3-5-16(6-4-15)26-21-18(20(24)31)13-30(28-21)19-7-9-29(11-14(19)10-23)12-17-2-1-8-25-27-17/h1-6,8,13-14,19H,7,9,11-12H2,(H2,24,31)(H,26,28)/t14-,19-/m1/s1
InChIKeyZFUYEUYCCYOCFR-AUUYWEPGSA-N
XLogP2.24
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S,4S)-3-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343922
1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343595
1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343860
1-[(3R,4S)-4-cyano-1-(1,3-oxazol-4-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343804
1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 129199253
1-[(3R,4S)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343530
1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89470727
1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343235
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343844
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90344002) is 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#C[C@@H]1CN(Cc2cccnn2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is ZFUYEUYCCYOCFR-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H21FN8O/c22-15-3-5-16(6-4-15)26-21-18(20(24)31)13-30(28-21)19-7-9-29(11-14(19)10-23)12-17-2-1-8-25-27-17/h1-6,8,13-14,19H,7,9,11-12H2,(H2,24,31)(H,26,28)/t14-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90344002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).