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

C30H35F5N6O4S — CID 58506279

IUPAC2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C)C[C@@H]2F)c(F)cc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H35F5N6O4S/c1-17-6-7-18(26(12-17)41(3)46(5,43)44)8-9-23-20(30(33,34)35)15-36-29(38-23)39-25-14-21(31)19(13-27(25)45-4)28(42)37-24-10-11-40(2)16-22(24)32/h6-7,12-15,22,24H,8-11,16H2,1-5H3,(H,37,42)(H,36,38,39)/t22-,24+/m0/s1
InChIKeyPJAJNDULDCRQRK-LADGPHEKSA-N
MW670.71 g/mol
LogP4.65
Rot. Bonds10

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

2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58506279) has the molecular formula C30H35F5N6O4S and a molecular weight of 670.71 g/mol. Its IUPAC name is 2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58506279
Molecular FormulaC30H35F5N6O4S
Molecular Weight670.71 g/mol
Exact Mass670.24
IUPAC Name2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C)C[C@@H]2F)c(F)cc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C30H35F5N6O4S/c1-17-6-7-18(26(12-17)41(3)46(5,43)44)8-9-23-20(30(33,34)35)15-36-29(38-23)39-25-14-21(31)19(13-27(25)45-4)28(42)37-24-10-11-40(2)16-22(24)32/h6-7,12-15,22,24H,8-11,16H2,1-5H3,(H,37,42)(H,36,38,39)/t22-,24+/m0/s1
InChIKeyPJAJNDULDCRQRK-LADGPHEKSA-N
XLogP4.65
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.71
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58506279) is 2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N[C@@H]2CCN(C)C[C@@H]2F)c(F)cc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is PJAJNDULDCRQRK-LADGPHEKSA-N. The full InChI is InChI=1S/C30H35F5N6O4S/c1-17-6-7-18(26(12-17)41(3)46(5,43)44)8-9-23-20(30(33,34)35)15-36-29(38-23)39-25-14-21(31)19(13-27(25)45-4)28(42)37-24-10-11-40(2)16-22(24)32/h6-7,12-15,22,24H,8-11,16H2,1-5H3,(H,37,42)(H,36,38,39)/t22-,24+/m0/s1.
What are the key properties of 2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 670.71 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58506279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).