1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C20H24FN7O3 — CID 89462219

IUPAC1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESC[C@@H](O)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1
InChIInChI=1S/C20H24FN7O3/c1-13(29)10-17(30)27-8-4-20(3-6-22,5-9-27)28-12-15(18(23)31)19(26-28)25-14-2-7-24-16(21)11-14/h2,7,11-13,29H,3-5,8-10H2,1H3,(H2,23,31)(H,24,25,26)/t13-/m1/s1
InChIKeyLFWFJEWWVDUZPH-CYBMUJFWSA-N
MW429.46 g/mol
LogP1.26
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462219) has the molecular formula C20H24FN7O3 and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462219
Molecular FormulaC20H24FN7O3
Molecular Weight429.46 g/mol
Exact Mass429.19
IUPAC Name1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESC[C@@H](O)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1
InChIInChI=1S/C20H24FN7O3/c1-13(29)10-17(30)27-8-4-20(3-6-22,5-9-27)28-12-15(18(23)31)19(26-28)25-14-2-7-24-16(21)11-14/h2,7,11-13,29H,3-5,8-10H2,1H3,(H2,23,31)(H,24,25,26)/t13-/m1/s1
InChIKeyLFWFJEWWVDUZPH-CYBMUJFWSA-N
XLogP1.26
TPSA150.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462219) is 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is C[C@@H](O)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is LFWFJEWWVDUZPH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24FN7O3/c1-13(29)10-17(30)27-8-4-20(3-6-22,5-9-27)28-12-15(18(23)31)19(26-28)25-14-2-7-24-16(21)11-14/h2,7,11-13,29H,3-5,8-10H2,1H3,(H2,23,31)(H,24,25,26)/t13-/m1/s1.
What are the key properties of 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).