6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide

C24H24F3N7O2 — CID 46209281

IUPAC6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide
SMILESCN1CCC(=O)N(c2ccc(Nc3cc(NCc4c(F)ccc(F)c4F)c(C(N)=O)cn3)nc2)CC1
InChIInChI=1S/C24H24F3N7O2/c1-33-7-6-22(35)34(9-8-33)14-2-5-20(30-11-14)32-21-10-19(16(13-31-21)24(28)36)29-12-15-17(25)3-4-18(26)23(15)27/h2-5,10-11,13H,6-9,12H2,1H3,(H2,28,36)(H2,29,30,31,32)
InChIKeyOKMDMDCEHVHQKD-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.02
Rot. Bonds7

About 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide

6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide (PubChem CID 46209281) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide
PubChem CID46209281
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide
SMILESCN1CCC(=O)N(c2ccc(Nc3cc(NCc4c(F)ccc(F)c4F)c(C(N)=O)cn3)nc2)CC1
InChIInChI=1S/C24H24F3N7O2/c1-33-7-6-22(35)34(9-8-33)14-2-5-20(30-11-14)32-21-10-19(16(13-31-21)24(28)36)29-12-15-17(25)3-4-18(26)23(15)27/h2-5,10-11,13H,6-9,12H2,1H3,(H2,28,36)(H2,29,30,31,32)
InChIKeyOKMDMDCEHVHQKD-UHFFFAOYSA-N
XLogP3.02
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-difluorophenyl)methylamino]-6-[[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 46209282
4-[(2,3,6-trifluorophenyl)methylamino]-6-[[5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 58439948
6-chloro-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide
CID 58440060
4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 58440042
6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(2-propylanilino)pyridine-3-carboxamide
CID 175501407
4-[[3-(dimethylamino)pyrazin-2-yl]amino]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 175501424
4-(2,3-dimethoxyanilino)-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 175501362
4-[2-(cyclopropylmethoxy)anilino]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 175501403
4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide
CID 67422223
4-(1-benzofuran-7-ylamino)-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 175501423
4-(2-ethoxyanilino)-6-[[5-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 175501379
4-[[2-fluoro-6-[methyl(methylsulfonyl)amino]phenyl]methylamino]-6-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 58440001

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide (CID 46209281) is 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide is CN1CCC(=O)N(c2ccc(Nc3cc(NCc4c(F)ccc(F)c4F)c(C(N)=O)cn3)nc2)CC1.
What is the InChIKey of 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide?
The InChIKey is OKMDMDCEHVHQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-33-7-6-22(35)34(9-8-33)14-2-5-20(30-11-14)32-21-10-19(16(13-31-21)24(28)36)29-12-15-17(25)3-4-18(26)23(15)27/h2-5,10-11,13H,6-9,12H2,1H3,(H2,28,36)(H2,29,30,31,32).
What are the key properties of 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide?
6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 46209281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).