N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide

C36H46F3N7O4S — CID 90935917

IUPACN-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide
SMILES[H]/N=C(\C)Cc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CCCN(C5CCC5)C4)cc3OC)c(C)cc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C36H46F3N7O4S/c1-22-16-29(36(37,38)39)34(41-20-26-12-11-24(17-23(2)40)18-31(26)45(3)51(5,48)49)44-33(22)43-30-14-13-25(19-32(30)50-4)35(47)42-27-8-7-15-46(21-27)28-9-6-10-28/h11-14,16,18-19,27-28,40H,6-10,15,17,20-21H2,1-5H3,(H,42,47)(H2,41,43,44)/b40-23+
InChIKeyZUSZMNGINCEIDP-ZXTCRCEHSA-N
MW729.87 g/mol
LogP6.50
Rot. Bonds13

About N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide

N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide (PubChem CID 90935917) has the molecular formula C36H46F3N7O4S and a molecular weight of 729.87 g/mol. Its IUPAC name is N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide
PubChem CID90935917
Molecular FormulaC36H46F3N7O4S
Molecular Weight729.87 g/mol
Exact Mass729.33
IUPAC NameN-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide
SMILES[H]/N=C(\C)Cc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CCCN(C5CCC5)C4)cc3OC)c(C)cc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C36H46F3N7O4S/c1-22-16-29(36(37,38)39)34(41-20-26-12-11-24(17-23(2)40)18-31(26)45(3)51(5,48)49)44-33(22)43-30-14-13-25(19-32(30)50-4)35(47)42-27-8-7-15-46(21-27)28-9-6-10-28/h11-14,16,18-19,27-28,40H,6-10,15,17,20-21H2,1-5H3,(H,42,47)(H2,41,43,44)/b40-23+
InChIKeyZUSZMNGINCEIDP-ZXTCRCEHSA-N
XLogP6.50
TPSA139.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.87
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide with MolForge

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Related Compounds

2-[4-(methanesulfonamido)-3-methoxyphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 58873765
US10450297, Example 49
CID 57584470
US10450297, Example 48
CID 57584759
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46208740
US20250127800, Example 1
CID 169717267
US20250127800, Example 2
CID 169718064
US20250127800, Example 3
CID 169929103
US20250127800, Example 4
CID 169929106
US20250127800, Example 5
CID 169929108
2-[2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one
CID 91826712
4-[(5,11-dimethyl-6-oxopyrido[2,3-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 118284116
formic acid;3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 171352183

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide?
The IUPAC name of N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide (CID 90935917) is N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide.
What is the SMILES notation for N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide?
The canonical SMILES for N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide is [H]/N=C(\C)Cc1ccc(CNc2nc(Nc3ccc(C(=O)NC4CCCN(C5CCC5)C4)cc3OC)c(C)cc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide?
The InChIKey is ZUSZMNGINCEIDP-ZXTCRCEHSA-N. The full InChI is InChI=1S/C36H46F3N7O4S/c1-22-16-29(36(37,38)39)34(41-20-26-12-11-24(17-23(2)40)18-31(26)45(3)51(5,48)49)44-33(22)43-30-14-13-25(19-32(30)50-4)35(47)42-27-8-7-15-46(21-27)28-9-6-10-28/h11-14,16,18-19,27-28,40H,6-10,15,17,20-21H2,1-5H3,(H,42,47)(H2,41,43,44)/b40-23+.
What are the key properties of N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide?
N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide has a molecular weight of 729.87 g/mol, XLogP of 6.50, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylpiperidin-3-yl)-4-[[6-[[4-(2-iminopropyl)-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 90935917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).