N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide

C30H33FN6O2 — CID 144857419

IUPACN-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC=C/C(=C\N=C(/C)C1CCN(C(=O)c2ccc(C)c(N(F)C(=O)c3ccc(C)nc3)c2)CC1)c1cnn(C)c1
InChIInChI=1S/C30H33FN6O2/c1-6-23(27-18-34-35(5)19-27)16-33-22(4)24-11-13-36(14-12-24)29(38)25-9-7-20(2)28(15-25)37(31)30(39)26-10-8-21(3)32-17-26/h6-10,15-19,24H,1,11-14H2,2-5H3/b23-16+,33-22+
InChIKeyPEZHAIXSJHQIHC-HREXXFIRSA-N
MW528.63 g/mol
LogP5.50
Rot. Bonds7

About N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide

N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide (PubChem CID 144857419) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
PubChem CID144857419
Molecular FormulaC30H33FN6O2
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC NameN-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
SMILESC=C/C(=C\N=C(/C)C1CCN(C(=O)c2ccc(C)c(N(F)C(=O)c3ccc(C)nc3)c2)CC1)c1cnn(C)c1
InChIInChI=1S/C30H33FN6O2/c1-6-23(27-18-34-35(5)19-27)16-33-22(4)24-11-13-36(14-12-24)29(38)25-9-7-20(2)28(15-25)37(31)30(39)26-10-8-21(3)32-17-26/h6-10,15-19,24H,1,11-14H2,2-5H3/b23-16+,33-22+
InChIKeyPEZHAIXSJHQIHC-HREXXFIRSA-N
XLogP5.50
TPSA83.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 16790190
(3,4-dimethylphenyl)-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566313
N-[2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]methanimine
CID 123931148
(3-amino-4-methylphenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 118143965
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615240
(3S)-N-methyl-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 95839704
2-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 51082370
1-(3,4-dimethylbenzoyl)-N-methylpiperidine-4-carboxamide
CID 110350748
(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110132814
[4-[2-methyl-5-(methylamino)phenoxy]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 137466986
(6-methyl-3-pyridinyl)-(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)methanone
CID 155877544

Frequently Asked Questions

What is the IUPAC name of N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide (CID 144857419) is N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide is C=C/C(=C\N=C(/C)C1CCN(C(=O)c2ccc(C)c(N(F)C(=O)c3ccc(C)nc3)c2)CC1)c1cnn(C)c1.
What is the InChIKey of N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide?
The InChIKey is PEZHAIXSJHQIHC-HREXXFIRSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-6-23(27-18-34-35(5)19-27)16-33-22(4)24-11-13-36(14-12-24)29(38)25-9-7-20(2)28(15-25)37(31)30(39)26-10-8-21(3)32-17-26/h6-10,15-19,24H,1,11-14H2,2-5H3/b23-16+,33-22+.
What are the key properties of N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide?
N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-6-methyl-N-[2-methyl-5-[4-[C-methyl-N-[(1E)-2-(1-methylpyrazol-4-yl)buta-1,3-dienyl]carbonimidoyl]piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 144857419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).