8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C34H34FN5O3S — CID 25097249

IUPAC8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC[C@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCCC4c4ccc(F)cc4)cc3)cccn12
InChIInChI=1S/C34H34FN5O3S/c1-2-26(20-41)37-34(43)31-30(24-15-18-44-21-24)38-32-28(5-3-17-40(31)32)33(42)36-19-22-7-13-27(14-8-22)39-16-4-6-29(39)23-9-11-25(35)12-10-23/h3,5,7-15,17-18,21,26,29,41H,2,4,6,16,19-20H2,1H3,(H,36,42)(H,37,43)/t26-,29?/m1/s1
InChIKeyWJDBXWJKFZNABH-QZWVJJBASA-N
MW611.74 g/mol
LogP5.97
Rot. Bonds10

About 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25097249) has the molecular formula C34H34FN5O3S and a molecular weight of 611.74 g/mol. Its IUPAC name is 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID25097249
Molecular FormulaC34H34FN5O3S
Molecular Weight611.74 g/mol
Exact Mass611.24
IUPAC Name8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC[C@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCCC4c4ccc(F)cc4)cc3)cccn12
InChIInChI=1S/C34H34FN5O3S/c1-2-26(20-41)37-34(43)31-30(24-15-18-44-21-24)38-32-28(5-3-17-40(31)32)33(42)36-19-22-7-13-27(14-8-22)39-16-4-6-29(39)23-9-11-25(35)12-10-23/h3,5,7-15,17-18,21,26,29,41H,2,4,6,16,19-20H2,1H3,(H,36,42)(H,37,43)/t26-,29?/m1/s1
InChIKeyWJDBXWJKFZNABH-QZWVJJBASA-N
XLogP5.97
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
CID 1442508
N-(1-benzylpiperidin-4-yl)-2-ethyl-3-[methyl(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyridine-6-carboxamide
CID 46948410
2-ethyl-N-(3-imidazol-1-ylpropyl)-3-[methyl(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyridine-6-carboxamide
CID 46942674
3-[1-benzothiophen-2-ylmethyl(methyl)amino]-2-ethyl-N-[1-(phenylmethyl)-4-piperidinyl]-6-imidazo[1,2-a]pyridinecarboxamide
CID 46942685
N-[2-(dimethylamino)ethyl]-3-(8-formamido-6-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 49789128
3-[1-benzothiophen-2-ylmethyl(methyl)amino]-2-ethyl-N-(3-imidazol-1-ylpropyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 49791023
2-ethyl-3-[methyl(thiophen-2-ylmethyl)amino]-N-(2-pyridin-2-ylethyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 49795373
US10030016, Example 2.23
CID 68160833
US10030016, Example 2.8
CID 68160974
US10030016, Example 2.7
CID 68161204
2-ethyl-3-[ethyl(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 46943900
N-(4-fluorophenyl)-3-propan-2-yl-5-thiophen-2-ylimidazo[4,5-b]pyridine-7-carboxamide
CID 137652495

Frequently Asked Questions

What is the IUPAC name of 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25097249) is 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC[C@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCCC4c4ccc(F)cc4)cc3)cccn12.
What is the InChIKey of 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is WJDBXWJKFZNABH-QZWVJJBASA-N. The full InChI is InChI=1S/C34H34FN5O3S/c1-2-26(20-41)37-34(43)31-30(24-15-18-44-21-24)38-32-28(5-3-17-40(31)32)33(42)36-19-22-7-13-27(14-8-22)39-16-4-6-29(39)23-9-11-25(35)12-10-23/h3,5,7-15,17-18,21,26,29,41H,2,4,6,16,19-20H2,1H3,(H,36,42)(H,37,43)/t26-,29?/m1/s1.
What are the key properties of 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 611.74 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[[4-[2-(4-fluorophenyl)pyrrolidin-1-yl]phenyl]methyl]-3-N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25097249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).