N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide

C27H28F2N6O2 — CID 174007107

IUPACN-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide
SMILESCc1cc(N2CC[C@@](C)(C3CC3)C2=O)cc(C(=O)NCc2cc(C#N)cc(C(C=NC(F)F)=CN)c2)n1
InChIInChI=1S/C27H28F2N6O2/c1-16-7-22(35-6-5-27(2,25(35)37)21-3-4-21)11-23(34-16)24(36)32-14-18-8-17(12-30)9-19(10-18)20(13-31)15-33-26(28)29/h7-11,13,15,21,26H,3-6,14,31H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyNCPHHEXTMPQLTI-MHZLTWQESA-N
MW506.56 g/mol
LogP3.94
Rot. Bonds8

About N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide

N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide (PubChem CID 174007107) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide
PubChem CID174007107
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC NameN-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide
SMILESCc1cc(N2CC[C@@](C)(C3CC3)C2=O)cc(C(=O)NCc2cc(C#N)cc(C(C=NC(F)F)=CN)c2)n1
InChIInChI=1S/C27H28F2N6O2/c1-16-7-22(35-6-5-27(2,25(35)37)21-3-4-21)11-23(34-16)24(36)32-14-18-8-17(12-30)9-19(10-18)20(13-31)15-33-26(28)29/h7-11,13,15,21,26H,3-6,14,31H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyNCPHHEXTMPQLTI-MHZLTWQESA-N
XLogP3.94
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide (CID 174007107) is N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide is Cc1cc(N2CC[C@@](C)(C3CC3)C2=O)cc(C(=O)NCc2cc(C#N)cc(C(C=NC(F)F)=CN)c2)n1.
What is the InChIKey of N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is NCPHHEXTMPQLTI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-16-7-22(35-6-5-27(2,25(35)37)21-3-4-21)11-23(34-16)24(36)32-14-18-8-17(12-30)9-19(10-18)20(13-31)15-33-26(28)29/h7-11,13,15,21,26H,3-6,14,31H2,1-2H3,(H,32,36)/t27-/m0/s1.
What are the key properties of N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide?
N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-5-cyanophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 174007107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).