N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide

C34H30FN7OS — CID 77234215

IUPACN-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCC(F)C4)c3)n2)c1)c1cccs1
InChIInChI=1S/C34H30FN7OS/c35-25-14-18-41(22-25)17-13-23-6-3-8-26(20-23)38-34-36-15-12-28(39-34)32-31(40-30-11-1-2-16-42(30)32)24-7-4-9-27(21-24)37-33(43)29-10-5-19-44-29/h1-12,15-16,19-21,25H,13-14,17-18,22H2,(H,37,43)(H,36,38,39)
InChIKeySDQVXQQADVLBJC-UHFFFAOYSA-N
MW603.73 g/mol
LogP7.10
Rot. Bonds9

About N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide

N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 77234215) has the molecular formula C34H30FN7OS and a molecular weight of 603.73 g/mol. Its IUPAC name is N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
PubChem CID77234215
Molecular FormulaC34H30FN7OS
Molecular Weight603.73 g/mol
Exact Mass603.22
IUPAC NameN-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCC(F)C4)c3)n2)c1)c1cccs1
InChIInChI=1S/C34H30FN7OS/c35-25-14-18-41(22-25)17-13-23-6-3-8-26(20-23)38-34-36-15-12-28(39-34)32-31(40-30-11-1-2-16-42(30)32)24-7-4-9-27(21-24)37-33(43)29-10-5-19-44-29/h1-12,15-16,19-21,25H,13-14,17-18,22H2,(H,37,43)(H,36,38,39)
InChIKeySDQVXQQADVLBJC-UHFFFAOYSA-N
XLogP7.10
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

HI-Topk-032
CID 1936439
N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
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N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 11237786
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-4-yl)thiophene-2-carboxamide
CID 11489351
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-3-yl)thiophene-2-carboxamide
CID 25190527
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(2-fluoropyridin-4-yl)thiophene-2-carboxamide
CID 25190541
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(6-fluoropyridin-3-yl)thiophene-2-carboxamide
CID 25190543
N-(Pyridin-3-Yl)-2-(Thiophen-3-Yl)-3h-Imidazo[4,5-B]pyridine-7-Carboxamide
CID 56603827
N-Cyclopropyl-4-{8-[(Thiophen-2-Ylmethyl)amino]imidazo[1,2-A]pyrazin-3-Yl}benzamide
CID 57382314
N-(3-(5-(2-(4-(4-ethylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2,6-difluorobenzamide
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US11098041, Example 132
CID 121249676
5-(2-amino-4-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277647

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide (CID 77234215) is N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCC(F)C4)c3)n2)c1)c1cccs1.
What is the InChIKey of N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is SDQVXQQADVLBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7OS/c35-25-14-18-41(22-25)17-13-23-6-3-8-26(20-23)38-34-36-15-12-28(39-34)32-31(40-30-11-1-2-16-42(30)32)24-7-4-9-27(21-24)37-33(43)29-10-5-19-44-29/h1-12,15-16,19-21,25H,13-14,17-18,22H2,(H,37,43)(H,36,38,39).
What are the key properties of N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?
N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 603.73 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 77234215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).