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

C32H29F4N7O2 — CID 156840759

IUPACN-[3-[3-(dimethylamino)propoxy]-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(OCCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C32H29F4N7O2/c1-20-12-28(33)27(31(44)41-23-14-22(32(34,35)36)15-26(16-23)45-11-5-9-42(2)3)13-21(20)7-8-25-19-37-30-29(6-4-10-43(25)30)40-24-17-38-39-18-24/h4,6,10,12-19,40H,5,9,11H2,1-3H3,(H,38,39)(H,41,44)
InChIKeyKVKXJMKKUQYZKE-UHFFFAOYSA-N
MW619.62 g/mol
LogP6.25
Rot. Bonds9

About N-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-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 156840759) has the molecular formula C32H29F4N7O2 and a molecular weight of 619.62 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID156840759
Molecular FormulaC32H29F4N7O2
Molecular Weight619.62 g/mol
Exact Mass619.23
IUPAC NameN-[3-[3-(dimethylamino)propoxy]-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(OCCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
InChIInChI=1S/C32H29F4N7O2/c1-20-12-28(33)27(31(44)41-23-14-22(32(34,35)36)15-26(16-23)45-11-5-9-42(2)3)13-21(20)7-8-25-19-37-30-29(6-4-10-43(25)30)40-24-17-38-39-18-24/h4,6,10,12-19,40H,5,9,11H2,1-3H3,(H,38,39)(H,41,44)
InChIKeyKVKXJMKKUQYZKE-UHFFFAOYSA-N
XLogP6.25
TPSA99.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Mbm-55
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TRK Inhibitor 7d
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3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]benzamide
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N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
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N-{2-Fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-benzyl}-4-trifluoromethoxy-benzamide
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3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-pyrazol-3-yl)phenyl]benzamide
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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-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 146556317
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
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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840759) is N-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-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(OCCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.
What is the InChIKey of N-[3-[3-(dimethylamino)propoxy]-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 KVKXJMKKUQYZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N7O2/c1-20-12-28(33)27(31(44)41-23-14-22(32(34,35)36)15-26(16-23)45-11-5-9-42(2)3)13-21(20)7-8-25-19-37-30-29(6-4-10-43(25)30)40-24-17-38-39-18-24/h4,6,10,12-19,40H,5,9,11H2,1-3H3,(H,38,39)(H,41,44).
What are the key properties of N-[3-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-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 619.62 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)propoxy]-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 156840759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).