N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C27H22F3N5O3 — CID 129051230

IUPACN-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)nc4ccc([C@H](O)CO)cn34)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H22F3N5O3/c1-34-12-11-21(33-34)19-13-17(7-9-20(19)27(28,29)30)26(38)32-25-24(16-5-3-2-4-6-16)31-23-10-8-18(14-35(23)25)22(37)15-36/h2-14,22,36-37H,15H2,1H3,(H,32,38)/t22-/m1/s1
InChIKeyARHMGYMZBJZFIN-JOCHJYFZSA-N
MW521.50 g/mol
LogP4.70
Rot. Bonds6

About N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 129051230) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID129051230
Molecular FormulaC27H22F3N5O3
Molecular Weight521.50 g/mol
Exact Mass521.17
IUPAC NameN-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)nc4ccc([C@H](O)CO)cn34)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H22F3N5O3/c1-34-12-11-21(33-34)19-13-17(7-9-20(19)27(28,29)30)26(38)32-25-24(16-5-3-2-4-6-16)31-23-10-8-18(14-35(23)25)22(37)15-36/h2-14,22,36-37H,15H2,1H3,(H,32,38)/t22-/m1/s1
InChIKeyARHMGYMZBJZFIN-JOCHJYFZSA-N
XLogP4.70
TPSA104.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 129051230) is N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)nc4ccc([C@H](O)CO)cn34)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is ARHMGYMZBJZFIN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c1-34-12-11-21(33-34)19-13-17(7-9-20(19)27(28,29)30)26(38)32-25-24(16-5-3-2-4-6-16)31-23-10-8-18(14-35(23)25)22(37)15-36/h2-14,22,36-37H,15H2,1H3,(H,32,38)/t22-/m1/s1.
What are the key properties of N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 521.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1S)-1,2-dihydroxyethyl]-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129051230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).