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

C35H47F4N9O2 — CID 164608060

IUPACN-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-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(C3=CCN(c4ncc(CN5CCN(C)CC5)cn4)CC3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C35H47F4N9O2/c1-22-19-48(20-23(2)45(22)4)31-15-29(36)26(13-30(31)43-33(50)27-18-40-32(49)14-28(27)35(37,38)39)25-5-7-47(8-6-25)34-41-16-24(17-42-34)21-46-11-9-44(3)10-12-46/h5,13,15-17,22-23,27-28H,6-12,14,18-21H2,1-4H3,(H,40,49)(H,43,50)/t22-,23+,27?,28?
InChIKeyMBSUCFGHWJTEET-CSVUYUCVSA-N
MW701.81 g/mol
LogP3.44
Rot. Bonds7

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

N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608060) has the molecular formula C35H47F4N9O2 and a molecular weight of 701.81 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-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-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608060
Molecular FormulaC35H47F4N9O2
Molecular Weight701.81 g/mol
Exact Mass701.38
IUPAC NameN-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-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(C3=CCN(c4ncc(CN5CCN(C)CC5)cn4)CC3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C35H47F4N9O2/c1-22-19-48(20-23(2)45(22)4)31-15-29(36)26(13-30(31)43-33(50)27-18-40-32(49)14-28(27)35(37,38)39)25-5-7-47(8-6-25)34-41-16-24(17-42-34)21-46-11-9-44(3)10-12-46/h5,13,15-17,22-23,27-28H,6-12,14,18-21H2,1-4H3,(H,40,49)(H,43,50)/t22-,23+,27?,28?
InChIKeyMBSUCFGHWJTEET-CSVUYUCVSA-N
XLogP3.44
TPSA100.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-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-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608060) is N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-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-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-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-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-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(C3=CCN(c4ncc(CN5CCN(C)CC5)cn4)CC3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is MBSUCFGHWJTEET-CSVUYUCVSA-N. The full InChI is InChI=1S/C35H47F4N9O2/c1-22-19-48(20-23(2)45(22)4)31-15-29(36)26(13-30(31)43-33(50)27-18-40-32(49)14-28(27)35(37,38)39)25-5-7-47(8-6-25)34-41-16-24(17-42-34)21-46-11-9-44(3)10-12-46/h5,13,15-17,22-23,27-28H,6-12,14,18-21H2,1-4H3,(H,40,49)(H,43,50)/t22-,23+,27?,28?.
What are the key properties of N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 701.81 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).