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

C61H58F7N9O5 — CID 159800504

IUPAC4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[(2S)-2-fluorocyclopropyl]-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)NC5C[C@@H]5F)c(C)c4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C32H31F4N5O2.C29H27F3N4O3/c1-17-11-19(3-7-24(17)31(43)40-26-14-25(26)33)21-13-27(37-10-9-32(34,35)36)29-38-15-28(41(29)16-21)20-4-8-23(18(2)12-20)30(42)39-22-5-6-22;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/h3-4,7-8,11-13,15-16,22,25-26,37H,5-6,9-10,14H2,1-2H3,(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)/t25-,26?;/m0./s1
InChIKeyNJSMVRSBBHFTJU-XZTCEYQHSA-N
MW1130.18 g/mol
LogP12.62
Rot. Bonds17

About 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[(2S)-2-fluorocyclopropyl]-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-[(2S)-2-fluorocyclopropyl]-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 159800504) has the molecular formula C61H58F7N9O5 and a molecular weight of 1130.18 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-[(2S)-2-fluorocyclopropyl]-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-[(2S)-2-fluorocyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid
PubChem CID159800504
Molecular FormulaC61H58F7N9O5
Molecular Weight1130.18 g/mol
Exact Mass1129.44
IUPAC Name4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[(2S)-2-fluorocyclopropyl]-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)NC5C[C@@H]5F)c(C)c4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C32H31F4N5O2.C29H27F3N4O3/c1-17-11-19(3-7-24(17)31(43)40-26-14-25(26)33)21-13-27(37-10-9-32(34,35)36)29-38-15-28(41(29)16-21)20-4-8-23(18(2)12-20)30(42)39-22-5-6-22;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/h3-4,7-8,11-13,15-16,22,25-26,37H,5-6,9-10,14H2,1-2H3,(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)/t25-,26?;/m0./s1
InChIKeyNJSMVRSBBHFTJU-XZTCEYQHSA-N
XLogP12.62
TPSA183.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.18
LogP ≤ 512.62
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]-N-[(2S)-2-fluorocyclopropyl]-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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Related Compounds

4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
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
US10214546, Example 182
CID 121464789
4-[[3-[8-(4-Tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid
CID 90656833
4-[6-[4-(4-Methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]benzoic acid
CID 145972396
4-[4-Amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
CID 117704695
US10087188, Example 25
CID 121455658
US10214546, Example 103
CID 121456503

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-[(2S)-2-fluorocyclopropyl]-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-[(2S)-2-fluorocyclopropyl]-2-methylbenzamide;4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-2-methylbenzoic acid (CID 159800504) is 4-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-6-yl]-N-[(2S)-2-fluorocyclopropyl]-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-[(2S)-2-fluorocyclopropyl]-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-[(2S)-2-fluorocyclopropyl]-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)NC5C[C@@H]5F)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-[(2S)-2-fluorocyclopropyl]-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 NJSMVRSBBHFTJU-XZTCEYQHSA-N. The full InChI is InChI=1S/C32H31F4N5O2.C29H27F3N4O3/c1-17-11-19(3-7-24(17)31(43)40-26-14-25(26)33)21-13-27(37-10-9-32(34,35)36)29-38-15-28(41(29)16-21)20-4-8-23(18(2)12-20)30(42)39-22-5-6-22;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/h3-4,7-8,11-13,15-16,22,25-26,37H,5-6,9-10,14H2,1-2H3,(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)/t25-,26?;/m0./s1.
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-[(2S)-2-fluorocyclopropyl]-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-[(2S)-2-fluorocyclopropyl]-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 1130.18 g/mol, XLogP of 12.62, 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]-N-[(2S)-2-fluorocyclopropyl]-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 159800504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).