N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C33H42F3N7O4S — CID 46206006

IUPACN-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCCN(C3CCCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H42F3N7O4S/c1-21-11-12-23(28(16-21)42(2)48(4,45)46)18-37-30-26(33(34,35)36)19-38-32(41-30)40-27-14-13-22(17-29(27)47-3)31(44)39-24-8-7-15-43(20-24)25-9-5-6-10-25/h11-14,16-17,19,24-25H,5-10,15,18,20H2,1-4H3,(H,39,44)(H2,37,38,40,41)/t24-/m0/s1
InChIKeyGDZDMXCXHCLPJX-DEOSSOPVSA-N
MW689.81 g/mol
LogP5.70
Rot. Bonds11

About N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46206006) has the molecular formula C33H42F3N7O4S and a molecular weight of 689.81 g/mol. Its IUPAC name is N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46206006
Molecular FormulaC33H42F3N7O4S
Molecular Weight689.81 g/mol
Exact Mass689.30
IUPAC NameN-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCCN(C3CCCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H42F3N7O4S/c1-21-11-12-23(28(16-21)42(2)48(4,45)46)18-37-30-26(33(34,35)36)19-38-32(41-30)40-27-14-13-22(17-29(27)47-3)31(44)39-24-8-7-15-43(20-24)25-9-5-6-10-25/h11-14,16-17,19,24-25H,5-10,15,18,20H2,1-4H3,(H,39,44)(H2,37,38,40,41)/t24-/m0/s1
InChIKeyGDZDMXCXHCLPJX-DEOSSOPVSA-N
XLogP5.70
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46206006) is N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N[C@H]2CCCN(C3CCCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is GDZDMXCXHCLPJX-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H42F3N7O4S/c1-21-11-12-23(28(16-21)42(2)48(4,45)46)18-37-30-26(33(34,35)36)19-38-32(41-30)40-27-14-13-22(17-29(27)47-3)31(44)39-24-8-7-15-43(20-24)25-9-5-6-10-25/h11-14,16-17,19,24-25H,5-10,15,18,20H2,1-4H3,(H,39,44)(H2,37,38,40,41)/t24-/m0/s1.
What are the key properties of N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 689.81 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-cyclopentylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46206006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).