N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C31H27F4N7O2 — CID 156840778

IUPACN-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C31H27F4N7O2/c1-19-11-27(32)26(30(43)40-22-13-21(31(33,34)35)14-25(15-22)44-10-9-41(2)3)12-20(19)6-7-24-18-36-29-28(5-4-8-42(24)29)39-23-16-37-38-17-23/h4-5,8,11-18,39H,9-10H2,1-3H3,(H,37,38)(H,40,43)
InChIKeyNLHJTAIHQQREBX-UHFFFAOYSA-N
MW605.60 g/mol
LogP5.86
Rot. Bonds8

About N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840778) has the molecular formula C31H27F4N7O2 and a molecular weight of 605.60 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID156840778
Molecular FormulaC31H27F4N7O2
Molecular Weight605.60 g/mol
Exact Mass605.22
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C31H27F4N7O2/c1-19-11-27(32)26(30(43)40-22-13-21(31(33,34)35)14-25(15-22)44-10-9-41(2)3)12-20(19)6-7-24-18-36-29-28(5-4-8-42(24)29)39-23-16-37-38-17-23/h4-5,8,11-18,39H,9-10H2,1-3H3,(H,37,38)(H,40,43)
InChIKeyNLHJTAIHQQREBX-UHFFFAOYSA-N
XLogP5.86
TPSA99.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Mbm-55
CID 137636872
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]benzamide
CID 44189445
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 46879459
N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625292
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-pyrazol-3-yl)phenyl]benzamide
CID 136499039
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-phenylmethoxybenzamide
CID 137637358
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146556193
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146556351
N-cyclopropyl-4-[6-[1-(3-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735121
4-methyl-N-(3-propan-2-yloxyphenyl)-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625035
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[(2-fluorophenyl)methoxy]benzamide
CID 137643418

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840778) is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The InChIKey is NLHJTAIHQQREBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N7O2/c1-19-11-27(32)26(30(43)40-22-13-21(31(33,34)35)14-25(15-22)44-10-9-41(2)3)12-20(19)6-7-24-18-36-29-28(5-4-8-42(24)29)39-23-16-37-38-17-23/h4-5,8,11-18,39H,9-10H2,1-3H3,(H,37,38)(H,40,43).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 605.60 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 156840778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).