N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C28H25FN6O — CID 159139804

IUPACN-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)c1
InChIInChI=1S/C28H25FN6O/c1-18-14-26(35(34-18)22-7-5-6-21(16-22)30-2)28(36)33-25-15-20(11-12-23(25)29)27(32-17-19-9-10-19)24-8-3-4-13-31-24/h3-8,11-16,19,27,32H,9-10,17H2,1H3,(H,33,36)
InChIKeyZNHQTCONOQTGOF-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.61
Rot. Bonds8

About N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 159139804) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
PubChem CID159139804
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC NameN-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)c1
InChIInChI=1S/C28H25FN6O/c1-18-14-26(35(34-18)22-7-5-6-21(16-22)30-2)28(36)33-25-15-20(11-12-23(25)29)27(32-17-19-9-10-19)24-8-3-4-13-31-24/h3-8,11-16,19,27,32H,9-10,17H2,1H3,(H,33,36)
InChIKeyZNHQTCONOQTGOF-UHFFFAOYSA-N
XLogP5.61
TPSA76.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine
CID 159679157
N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158160152
N-[2-fluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158302367
2-[3-(aminomethyl)phenyl]-N-[3-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
CID 157115394
N-[2-fluoro-5-(imidazol-1-ylmethyl)phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158117022
2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
CID 161315731
N'-(2-aminoethyl)ethane-1,2-diamine;(3-amino-4-fluorophenyl)-(3-isocyanophenyl)methanol;N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid;cyclopropylmethanamine;methane;thionyl dichloride;hydrochloride
CID 158562701
2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
CID 158048420
2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
CID 157405420
N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159234414
N-[3-[(cyclobutylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159798132
3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide
CID 126689613

Frequently Asked Questions

What is the IUPAC name of N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 159139804) is N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccn3)ccc2F)c1.
What is the InChIKey of N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is ZNHQTCONOQTGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-18-14-26(35(34-18)22-7-5-6-21(16-22)30-2)28(36)33-25-15-20(11-12-23(25)29)27(32-17-19-9-10-19)24-8-3-4-13-31-24/h3-8,11-16,19,27,32H,9-10,17H2,1H3,(H,33,36).
What are the key properties of N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159139804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).