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

C29H37F4N7O3 — CID 164608033

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-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)CCN1C
InChIInChI=1S/C29H37F4N7O3/c1-17-16-40(7-6-38(17)2)25-12-23(30)20(18-13-35-28(36-14-18)39(3)19-4-8-43-9-5-19)10-24(25)37-27(42)21-15-34-26(41)11-22(21)29(31,32)33/h10,12-14,17,19,21-22H,4-9,11,15-16H2,1-3H3,(H,34,41)(H,37,42)/t17-,21?,22?/m0/s1
InChIKeyDYVRAODGJGMVGQ-YTXWROIDSA-N
MW607.65 g/mol
LogP3.29
Rot. Bonds6

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608033) has the molecular formula C29H37F4N7O3 and a molecular weight of 607.65 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608033
Molecular FormulaC29H37F4N7O3
Molecular Weight607.65 g/mol
Exact Mass607.29
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-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)CCN1C
InChIInChI=1S/C29H37F4N7O3/c1-17-16-40(7-6-38(17)2)25-12-23(30)20(18-13-35-28(36-14-18)39(3)19-4-8-43-9-5-19)10-24(25)37-27(42)21-15-34-26(41)11-22(21)29(31,32)33/h10,12-14,17,19,21-22H,4-9,11,15-16H2,1-3H3,(H,34,41)(H,37,42)/t17-,21?,22?/m0/s1
InChIKeyDYVRAODGJGMVGQ-YTXWROIDSA-N
XLogP3.29
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.65
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-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-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608033) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-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)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is DYVRAODGJGMVGQ-YTXWROIDSA-N. The full InChI is InChI=1S/C29H37F4N7O3/c1-17-16-40(7-6-38(17)2)25-12-23(30)20(18-13-35-28(36-14-18)39(3)19-4-8-43-9-5-19)10-24(25)37-27(42)21-15-34-26(41)11-22(21)29(31,32)33/h10,12-14,17,19,21-22H,4-9,11,15-16H2,1-3H3,(H,34,41)(H,37,42)/t17-,21?,22?/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 607.65 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).