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]-2-methyl-N-(1-methylcyclopropyl)benzamide

C62H61F6N9O5 — CID 161459690

IUPAC4-[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]-2-methyl-N-(1-methylcyclopropyl)benzamide
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(C)CC5)c(C)c4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C33H34F3N5O2.C29H27F3N4O3/c1-19-14-21(4-8-26(19)31(43)40-32(3)10-11-32)23-16-27(37-13-12-33(34,35)36)29-38-17-28(41(29)18-23)22-5-9-25(20(2)15-22)30(42)39-24-6-7-24;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/h4-5,8-9,14-18,24,37H,6-7,10-13H2,1-3H3,(H,39,42)(H,40,43);3-4,7-8,11-15,21,33H,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyWBQAIOKVNAHQGM-UHFFFAOYSA-N
MW1126.22 g/mol
LogP13.06
Rot. Bonds17

About 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]-2-methyl-N-(1-methylcyclopropyl)benzamide

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]-2-methyl-N-(1-methylcyclopropyl)benzamide (PubChem CID 161459690) has the molecular formula C62H61F6N9O5 and a molecular weight of 1126.22 g/mol. Its IUPAC name is 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]-2-methyl-N-(1-methylcyclopropyl)benzamide.

Molecular Properties

Compound Name4-[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]-2-methyl-N-(1-methylcyclopropyl)benzamide
PubChem CID161459690
Molecular FormulaC62H61F6N9O5
Molecular Weight1126.22 g/mol
Exact Mass1125.47
IUPAC Name4-[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]-2-methyl-N-(1-methylcyclopropyl)benzamide
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(C)CC5)c(C)c4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C33H34F3N5O2.C29H27F3N4O3/c1-19-14-21(4-8-26(19)31(43)40-32(3)10-11-32)23-16-27(37-13-12-33(34,35)36)29-38-17-28(41(29)18-23)22-5-9-25(20(2)15-22)30(42)39-24-6-7-24;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/h4-5,8-9,14-18,24,37H,6-7,10-13H2,1-3H3,(H,39,42)(H,40,43);3-4,7-8,11-15,21,33H,5-6,9-10H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyWBQAIOKVNAHQGM-UHFFFAOYSA-N
XLogP13.06
TPSA183.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.22
LogP ≤ 513.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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]-2-methyl-N-(1-methylcyclopropyl)benzamide with MolForge

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Related Compounds

2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
US10214546, Example 159
CID 121456519
US10087188, Example 25
CID 121455658
US10214546, Example 103
CID 121456503
US10214546, Example 88
CID 121464604
US10214546, Example 80
CID 121464621
US10214546, Example 42
CID 121464622
US10214546, Example 81
CID 121464672
US10214546, Example 105
CID 121464779

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]-2-methylbenzoic acid;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide?
The IUPAC name of 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]-2-methyl-N-(1-methylcyclopropyl)benzamide (CID 161459690) is 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]-2-methyl-N-(1-methylcyclopropyl)benzamide.
What is the SMILES notation for 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]-2-methyl-N-(1-methylcyclopropyl)benzamide?
The canonical SMILES for 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]-2-methyl-N-(1-methylcyclopropyl)benzamide 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(C)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]-2-methylbenzoic acid;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide?
The InChIKey is WBQAIOKVNAHQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O2.C29H27F3N4O3/c1-19-14-21(4-8-26(19)31(43)40-32(3)10-11-32)23-16-27(37-13-12-33(34,35)36)29-38-17-28(41(29)18-23)22-5-9-25(20(2)15-22)30(42)39-24-6-7-24;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/h4-5,8-9,14-18,24,37H,6-7,10-13H2,1-3H3,(H,39,42)(H,40,43);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]-2-methylbenzoic acid;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide?
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]-2-methyl-N-(1-methylcyclopropyl)benzamide has a molecular weight of 1126.22 g/mol, XLogP of 13.06, 17 rotatable bonds, 6 hydrogen bond donors, and 10 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]-2-methylbenzoic acid;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide is sourced from PubChem (CID 161459690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).