4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

C30H32F3N7O — CID 174176118

IUPAC4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cnc3ccc(N4CCN(C)CC4)cn23)C1
InChIInChI=1S/C30H32F3N7O/c1-20-3-4-21(29(41)36-24-14-23(15-34-16-24)30(31,32)33)13-26(20)22-7-8-39(18-22)28-17-35-27-6-5-25(19-40(27)28)38-11-9-37(2)10-12-38/h3-6,13-17,19,22H,7-12,18H2,1-2H3,(H,36,41)/t22-/m1/s1
InChIKeyQXONYFHSTKRMIJ-JOCHJYFZSA-N
MW563.63 g/mol
LogP5.05
Rot. Bonds5

About 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide

4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 174176118) has the molecular formula C30H32F3N7O and a molecular weight of 563.63 g/mol. Its IUPAC name is 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID174176118
Molecular FormulaC30H32F3N7O
Molecular Weight563.63 g/mol
Exact Mass563.26
IUPAC Name4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cnc3ccc(N4CCN(C)CC4)cn23)C1
InChIInChI=1S/C30H32F3N7O/c1-20-3-4-21(29(41)36-24-14-23(15-34-16-24)30(31,32)33)13-26(20)22-7-8-39(18-22)28-17-35-27-6-5-25(19-40(27)28)38-11-9-37(2)10-12-38/h3-6,13-17,19,22H,7-12,18H2,1-2H3,(H,36,41)/t22-/m1/s1
InChIKeyQXONYFHSTKRMIJ-JOCHJYFZSA-N
XLogP5.05
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S)-1-[6-[4-(cyanomethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174175967
4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176066
3-[1-[5-(difluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174175974
4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176009
N-methyl-3-[3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]pyridine-4-carboxamide
CID 174176081
N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 174176061
4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170256408
4-[3-[2-methoxy-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]-N-methylpyridine-2-carboxamide
CID 175983784
5-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
CID 118009697
4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170172203
3-[(3R,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-pyrimidin-5-ylpyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176167
4-methyl-3-[[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]azetidin-3-yl]amino]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174174745

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 174176118) is 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cncc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cnc3ccc(N4CCN(C)CC4)cn23)C1.
What is the InChIKey of 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is QXONYFHSTKRMIJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32F3N7O/c1-20-3-4-21(29(41)36-24-14-23(15-34-16-24)30(31,32)33)13-26(20)22-7-8-39(18-22)28-17-35-27-6-5-25(19-40(27)28)38-11-9-37(2)10-12-38/h3-6,13-17,19,22H,7-12,18H2,1-2H3,(H,36,41)/t22-/m1/s1.
What are the key properties of 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 563.63 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 174176118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).