N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C30H39F4N7O3 — CID 164608034

IUPACN-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N(C)C4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H39F4N7O3/c1-17-15-41(16-18(2)39(17)3)26-11-24(31)21(19-12-36-29(37-13-19)40(4)20-5-7-44-8-6-20)9-25(26)38-28(43)22-14-35-27(42)10-23(22)30(32,33)34/h9,11-13,17-18,20,22-23H,5-8,10,14-16H2,1-4H3,(H,35,42)(H,38,43)/t17-,18+,22?,23?
InChIKeyYRKGOPFVJCYGQR-WVKNIADZSA-N
MW621.68 g/mol
LogP3.68
Rot. Bonds6

About N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608034) has the molecular formula C30H39F4N7O3 and a molecular weight of 621.68 g/mol. Its IUPAC name is N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608034
Molecular FormulaC30H39F4N7O3
Molecular Weight621.68 g/mol
Exact Mass621.31
IUPAC NameN-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N(C)C4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H39F4N7O3/c1-17-15-41(16-18(2)39(17)3)26-11-24(31)21(19-12-36-29(37-13-19)40(4)20-5-7-44-8-6-20)9-25(26)38-28(43)22-14-35-27(42)10-23(22)30(32,33)34/h9,11-13,17-18,20,22-23H,5-8,10,14-16H2,1-4H3,(H,35,42)(H,38,43)/t17-,18+,22?,23?
InChIKeyYRKGOPFVJCYGQR-WVKNIADZSA-N
XLogP3.68
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.68
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608034) is N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N(C)C4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is YRKGOPFVJCYGQR-WVKNIADZSA-N. The full InChI is InChI=1S/C30H39F4N7O3/c1-17-15-41(16-18(2)39(17)3)26-11-24(31)21(19-12-36-29(37-13-19)40(4)20-5-7-44-8-6-20)9-25(26)38-28(43)22-14-35-27(42)10-23(22)30(32,33)34/h9,11-13,17-18,20,22-23H,5-8,10,14-16H2,1-4H3,(H,35,42)(H,38,43)/t17-,18+,22?,23?.
What are the key properties of N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 621.68 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).