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

C35H47F4N9O2 — CID 164608069

IUPACN-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-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(C3=CCCN(c4ncc(CN5CCN(C)CC5)cn4)C3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C35H47F4N9O2/c1-22-18-48(19-23(2)45(22)4)31-14-29(36)26(12-30(31)43-33(50)27-17-40-32(49)13-28(27)35(37,38)39)25-6-5-7-47(21-25)34-41-15-24(16-42-34)20-46-10-8-44(3)9-11-46/h6,12,14-16,22-23,27-28H,5,7-11,13,17-21H2,1-4H3,(H,40,49)(H,43,50)/t22-,23+,27?,28?
InChIKeyNHDLLZAXCQNIJN-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-5-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-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608069) 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-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-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608069
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-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(C3=CCCN(c4ncc(CN5CCN(C)CC5)cn4)C3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C35H47F4N9O2/c1-22-18-48(19-23(2)45(22)4)31-14-29(36)26(12-30(31)43-33(50)27-17-40-32(49)13-28(27)35(37,38)39)25-6-5-7-47(21-25)34-41-15-24(16-42-34)20-46-10-8-44(3)9-11-46/h6,12,14-16,22-23,27-28H,5,7-11,13,17-21H2,1-4H3,(H,40,49)(H,43,50)/t22-,23+,27?,28?
InChIKeyNHDLLZAXCQNIJN-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'}

Analyze N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-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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Related Compounds

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541704
US11319299, Example 381
CID 137376815
US11319299, Example 379
CID 138541789
US11319299, Example 316
CID 138542106
US11319299, Example 613
CID 138551435
US11319299, Example 608
CID 138551592
US11319299, Example 7
CID 164607808
US11319299, Example Table6.8
CID 164607809
US11319299, Example 21
CID 164607823
US11319299, Example 33
CID 164607834
US11319299, Example 34
CID 164607835
US11319299, Example 37
CID 164607838

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-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-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608069) is N-[4-fluoro-5-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-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-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-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-[1-[5-[(4-methylpiperazin-1-yl)methyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-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(C3=CCCN(c4ncc(CN5CCN(C)CC5)cn4)C3)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-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is NHDLLZAXCQNIJN-CSVUYUCVSA-N. The full InChI is InChI=1S/C35H47F4N9O2/c1-22-18-48(19-23(2)45(22)4)31-14-29(36)26(12-30(31)43-33(50)27-17-40-32(49)13-28(27)35(37,38)39)25-6-5-7-47(21-25)34-41-15-24(16-42-34)20-46-10-8-44(3)9-11-46/h6,12,14-16,22-23,27-28H,5,7-11,13,17-21H2,1-4H3,(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-5-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-5-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-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).