5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide

C28H27ClF3N5O — CID 144934451

IUPAC5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCN/C=C\C(N)c1cc(C(=O)Nc2c(-c3ccccc3)nc3cc(C(C)C)ccn23)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C28H27ClF3N5O/c1-16(2)18-10-12-37-24(13-18)35-25(17-7-5-4-6-8-17)26(37)36-27(38)20-14-19(23(33)9-11-34-3)21(15-22(20)29)28(30,31)32/h4-16,23,34H,33H2,1-3H3,(H,36,38)/b11-9-
InChIKeyHTXUVYFJCQTEDN-LUAWRHEFSA-N
MW542.01 g/mol
LogP6.78
Rot. Bonds7

About 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide

5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 144934451) has the molecular formula C28H27ClF3N5O and a molecular weight of 542.01 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID144934451
Molecular FormulaC28H27ClF3N5O
Molecular Weight542.01 g/mol
Exact Mass541.19
IUPAC Name5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCN/C=C\C(N)c1cc(C(=O)Nc2c(-c3ccccc3)nc3cc(C(C)C)ccn23)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C28H27ClF3N5O/c1-16(2)18-10-12-37-24(13-18)35-25(17-7-5-4-6-8-17)26(37)36-27(38)20-14-19(23(33)9-11-34-3)21(15-22(20)29)28(30,31)32/h4-16,23,34H,33H2,1-3H3,(H,36,38)/b11-9-
InChIKeyHTXUVYFJCQTEDN-LUAWRHEFSA-N
XLogP6.78
TPSA84.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide (CID 144934451) is 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide is CN/C=C\C(N)c1cc(C(=O)Nc2c(-c3ccccc3)nc3cc(C(C)C)ccn23)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HTXUVYFJCQTEDN-LUAWRHEFSA-N. The full InChI is InChI=1S/C28H27ClF3N5O/c1-16(2)18-10-12-37-24(13-18)35-25(17-7-5-4-6-8-17)26(37)36-27(38)20-14-19(23(33)9-11-34-3)21(15-22(20)29)28(30,31)32/h4-16,23,34H,33H2,1-3H3,(H,36,38)/b11-9-.
What are the key properties of 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 542.01 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-3-(methylamino)prop-2-enyl]-2-chloro-N-(2-phenyl-7-propan-2-ylimidazo[1,2-a]pyridin-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 144934451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).