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

C29H35F4N7O4S — CID 46205026

IUPACN-[(3S,4R)-3-fluoro-1-methylpiperidin-4-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]2CCN(C)C[C@@H]2F)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H35F4N7O4S/c1-17-6-7-19(24(12-17)40(3)45(5,42)43)14-34-26-20(29(31,32)33)15-35-28(38-26)37-23-9-8-18(13-25(23)44-4)27(41)36-22-10-11-39(2)16-21(22)30/h6-9,12-13,15,21-22H,10-11,14,16H2,1-5H3,(H,36,41)(H2,34,35,37,38)/t21-,22+/m0/s1
InChIKeyAWURAUOBXHZKHT-FCHUYYIVSA-N
MW653.70 g/mol
LogP4.34
Rot. Bonds10

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

N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46205026) has the molecular formula C29H35F4N7O4S and a molecular weight of 653.70 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-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,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46205026
Molecular FormulaC29H35F4N7O4S
Molecular Weight653.70 g/mol
Exact Mass653.24
IUPAC NameN-[(3S,4R)-3-fluoro-1-methylpiperidin-4-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]2CCN(C)C[C@@H]2F)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H35F4N7O4S/c1-17-6-7-19(24(12-17)40(3)45(5,42)43)14-34-26-20(29(31,32)33)15-35-28(38-26)37-23-9-8-18(13-25(23)44-4)27(41)36-22-10-11-39(2)16-21(22)30/h6-9,12-13,15,21-22H,10-11,14,16H2,1-5H3,(H,36,41)(H2,34,35,37,38)/t21-,22+/m0/s1
InChIKeyAWURAUOBXHZKHT-FCHUYYIVSA-N
XLogP4.34
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.70
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-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,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46205026) is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-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,4R)-3-fluoro-1-methylpiperidin-4-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,4R)-3-fluoro-1-methylpiperidin-4-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]2CCN(C)C[C@@H]2F)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is AWURAUOBXHZKHT-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H35F4N7O4S/c1-17-6-7-19(24(12-17)40(3)45(5,42)43)14-34-26-20(29(31,32)33)15-35-28(38-26)37-23-9-8-18(13-25(23)44-4)27(41)36-22-10-11-39(2)16-21(22)30/h6-9,12-13,15,21-22H,10-11,14,16H2,1-5H3,(H,36,41)(H2,34,35,37,38)/t21-,22+/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-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 653.70 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-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 46205026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).