4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid

C62H61F6N9O6 — CID 159475891

IUPAC4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)ccc1C(=O)O.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)NC5(CO)CC5)c(C)c4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C33H34F3N5O3.C29H27F3N4O3/c1-19-13-21(3-7-26(19)31(44)40-32(18-42)9-10-32)23-15-27(37-12-11-33(34,35)36)29-38-16-28(41(29)17-23)22-4-8-25(20(2)14-22)30(43)39-24-5-6-24;1-16-12-19(4-7-22(16)27(37)35-21-5-6-21)25-14-34-26-24(33-10-9-29(30,31)32)13-20(15-36(25)26)18-3-8-23(28(38)39)17(2)11-18/h3-4,7-8,13-17,24,37,42H,5-6,9-12,18H2,1-2H3,(H,39,43)(H,40,44);3-4,7-8,11-15,21,33H,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyLWJKMJXENZZOMD-UHFFFAOYSA-N
MW1142.21 g/mol
LogP12.04
Rot. Bonds18

About 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid

4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid (PubChem CID 159475891) has the molecular formula C62H61F6N9O6 and a molecular weight of 1142.21 g/mol. Its IUPAC name is 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid
PubChem CID159475891
Molecular FormulaC62H61F6N9O6
Molecular Weight1142.21 g/mol
Exact Mass1141.46
IUPAC Name4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)ccc1C(=O)O.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)NC5(CO)CC5)c(C)c4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C33H34F3N5O3.C29H27F3N4O3/c1-19-13-21(3-7-26(19)31(44)40-32(18-42)9-10-32)23-15-27(37-12-11-33(34,35)36)29-38-16-28(41(29)17-23)22-4-8-25(20(2)14-22)30(43)39-24-5-6-24;1-16-12-19(4-7-22(16)27(37)35-21-5-6-21)25-14-34-26-24(33-10-9-29(30,31)32)13-20(15-36(25)26)18-3-8-23(28(38)39)17(2)11-18/h3-4,7-8,13-17,24,37,42H,5-6,9-12,18H2,1-2H3,(H,39,43)(H,40,44);3-4,7-8,11-15,21,33H,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyLWJKMJXENZZOMD-UHFFFAOYSA-N
XLogP12.04
TPSA203.49 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001142.21
LogP ≤ 512.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid (CID 159475891) is 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid is Cc1cc(-c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3c2)ccc1C(=O)O.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccc(C(=O)NC5(CO)CC5)c(C)c4)cn23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid?
The InChIKey is LWJKMJXENZZOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O3.C29H27F3N4O3/c1-19-13-21(3-7-26(19)31(44)40-32(18-42)9-10-32)23-15-27(37-12-11-33(34,35)36)29-38-16-28(41(29)17-23)22-4-8-25(20(2)14-22)30(43)39-24-5-6-24;1-16-12-19(4-7-22(16)27(37)35-21-5-6-21)25-14-34-26-24(33-10-9-29(30,31)32)13-20(15-36(25)26)18-3-8-23(28(38)39)17(2)11-18/h3-4,7-8,13-17,24,37,42H,5-6,9-12,18H2,1-2H3,(H,39,43)(H,40,44);3-4,7-8,11-15,21,33H,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid?
4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid has a molecular weight of 1142.21 g/mol, XLogP of 12.04, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid is sourced from PubChem (CID 159475891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).