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

C39H54F2N10O2 — CID 89109691

IUPACN-[(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
SMILESC=C(/C(F)=C(\NN)NC(=O)C(C)(C)CCN1CCC(c2ccc(-c3[nH]nc(NC(=O)CC(C)CN4CCCCC4)c3F)cn2)CC1)c1ccc(C)nc1
InChIInChI=1S/C39H54F2N10O2/c1-25(24-51-16-7-6-8-17-51)21-32(52)45-37-34(41)35(48-49-37)30-11-12-31(44-23-30)28-13-18-50(19-14-28)20-15-39(4,5)38(53)46-36(47-42)33(40)27(3)29-10-9-26(2)43-22-29/h9-12,22-23,25,28,47H,3,6-8,13-21,24,42H2,1-2,4-5H3,(H,46,53)(H2,45,48,49,52)/b36-33+
InChIKeyOADSFBBLJMJQSL-PKUSAGTQSA-N
MW732.93 g/mol
LogP5.79
Rot. Bonds15

About 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

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 (PubChem CID 89109691) has the molecular formula C39H54F2N10O2 and a molecular weight of 732.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID89109691
Molecular FormulaC39H54F2N10O2
Molecular Weight732.93 g/mol
Exact Mass732.44
IUPAC NameN-[(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
SMILESC=C(/C(F)=C(\NN)NC(=O)C(C)(C)CCN1CCC(c2ccc(-c3[nH]nc(NC(=O)CC(C)CN4CCCCC4)c3F)cn2)CC1)c1ccc(C)nc1
InChIInChI=1S/C39H54F2N10O2/c1-25(24-51-16-7-6-8-17-51)21-32(52)45-37-34(41)35(48-49-37)30-11-12-31(44-23-30)28-13-18-50(19-14-28)20-15-39(4,5)38(53)46-36(47-42)33(40)27(3)29-10-9-26(2)43-22-29/h9-12,22-23,25,28,47H,3,6-8,13-21,24,42H2,1-2,4-5H3,(H,46,53)(H2,45,48,49,52)/b36-33+
InChIKeyOADSFBBLJMJQSL-PKUSAGTQSA-N
XLogP5.79
TPSA157.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C(F)=C(\NN)NC(=O)C(C)(C)CCN1CCC(c2ccc(-c3[nH]nc(NC(=O)CC(C)CN4CCCCC4)c3F)cn2)CC1)c1ccc(C)nc1.
What is the InChIKey of 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?
The InChIKey is OADSFBBLJMJQSL-PKUSAGTQSA-N. The full InChI is InChI=1S/C39H54F2N10O2/c1-25(24-51-16-7-6-8-17-51)21-32(52)45-37-34(41)35(48-49-37)30-11-12-31(44-23-30)28-13-18-50(19-14-28)20-15-39(4,5)38(53)46-36(47-42)33(40)27(3)29-10-9-26(2)43-22-29/h9-12,22-23,25,28,47H,3,6-8,13-21,24,42H2,1-2,4-5H3,(H,46,53)(H2,45,48,49,52)/b36-33+.
What are the key properties of 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?
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 has a molecular weight of 732.93 g/mol, XLogP of 5.79, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89109691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).