deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid

C35H49F2IN10O3 — CID 159951636

IUPACdeuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid
SMILESNc1cc(-c2cncc(F)c2)[nH]n1.O=C(CCCN1CCCCC1)Nc1cc(-c2cncc(F)c2)[nH]n1.O=C(O)CCCN1CCCCC1.[2H]CI
InChIInChI=1S/C17H22FN5O.C9H17NO2.C8H7FN4.CH3I/c18-14-9-13(11-19-12-14)15-10-16(22-21-15)20-17(24)5-4-8-23-6-2-1-3-7-23;11-9(12)5-4-8-10-6-2-1-3-7-10;9-6-1-5(3-11-4-6)7-2-8(10)13-12-7;1-2/h9-12H,1-8H2,(H2,20,21,22,24);1-8H2,(H,11,12);1-4H,(H3,10,12,13);1H3/i;;;1D
InChIKeyOCEPNGLVSHJXJB-PBJKEDEQSA-N
MW823.75 g/mol
LogP6.40
Rot. Bonds11

About deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid

deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid (PubChem CID 159951636) has the molecular formula C35H49F2IN10O3 and a molecular weight of 823.75 g/mol. Its IUPAC name is deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Namedeuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid
PubChem CID159951636
Molecular FormulaC35H49F2IN10O3
Molecular Weight823.75 g/mol
Exact Mass823.31
IUPAC Namedeuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid
SMILESNc1cc(-c2cncc(F)c2)[nH]n1.O=C(CCCN1CCCCC1)Nc1cc(-c2cncc(F)c2)[nH]n1.O=C(O)CCCN1CCCCC1.[2H]CI
InChIInChI=1S/C17H22FN5O.C9H17NO2.C8H7FN4.CH3I/c18-14-9-13(11-19-12-14)15-10-16(22-21-15)20-17(24)5-4-8-23-6-2-1-3-7-23;11-9(12)5-4-8-10-6-2-1-3-7-10;9-6-1-5(3-11-4-6)7-2-8(10)13-12-7;1-2/h9-12H,1-8H2,(H2,20,21,22,24);1-8H2,(H,11,12);1-4H,(H3,10,12,13);1H3/i;;;1D
InChIKeyOCEPNGLVSHJXJB-PBJKEDEQSA-N
XLogP6.40
TPSA182.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.75
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177021
N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 44621189
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177044
N-[5-(5-Fluoro-pyridin-3-yl)-2H-pyrazol-3-yl]-4-pyrrolidin-1-yl-butyramide
CID 44621200
N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide
CID 45107276
N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-2-methyl-4-piperidin-1-ylbutanamide
CID 45107303
N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-3-methyl-4-pyrrolidin-1-ylbutanamide
CID 59333080
N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-2-methyl-4-pyrrolidin-1-ylbutanamide
CID 59333100
4-[[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2-methyl-4-oxobutanoic acid
CID 68417399
N-[(1E)-2-fluoro-1-hydrazinyl-3-(6-methyl-3-pyridinyl)buta-1,3-dienyl]-4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-2,2-dimethylbutanamide
CID 89109691
N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide
CID 90729432
N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide
CID 91003507

Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid?
The IUPAC name of deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid (CID 159951636) is deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid.
What is the SMILES notation for deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid?
The canonical SMILES for deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid is Nc1cc(-c2cncc(F)c2)[nH]n1.O=C(CCCN1CCCCC1)Nc1cc(-c2cncc(F)c2)[nH]n1.O=C(O)CCCN1CCCCC1.[2H]CI.
What is the InChIKey of deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid?
The InChIKey is OCEPNGLVSHJXJB-PBJKEDEQSA-N. The full InChI is InChI=1S/C17H22FN5O.C9H17NO2.C8H7FN4.CH3I/c18-14-9-13(11-19-12-14)15-10-16(22-21-15)20-17(24)5-4-8-23-6-2-1-3-7-23;11-9(12)5-4-8-10-6-2-1-3-7-10;9-6-1-5(3-11-4-6)7-2-8(10)13-12-7;1-2/h9-12H,1-8H2,(H2,20,21,22,24);1-8H2,(H,11,12);1-4H,(H3,10,12,13);1H3/i;;;1D.
What are the key properties of deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid?
deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid has a molecular weight of 823.75 g/mol, XLogP of 6.40, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(iodo)methane;5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-amine;N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide;4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 159951636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).