(2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide

C40H35F3N6OS — CID 68820036

IUPAC(2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1Cc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4C(F)(F)F)cn23)s1
InChIInChI=1S/C40H35F3N6OS/c41-40(42,43)37-32(26-49(46-37)39(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30)27-18-21-36-45-23-34(48(36)24-27)35-20-19-31(51-35)25-47-22-10-17-33(47)38(44)50/h1-9,11-15,18-21,23-24,26,30,33H,10,16-17,22,25H2,(H2,44,50)/t30?,33-/m0/s1
InChIKeyYYDASHFIFLNUEM-OQGPVULJSA-N
MW704.82 g/mol
LogP8.32
Rot. Bonds9

About (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 68820036) has the molecular formula C40H35F3N6OS and a molecular weight of 704.82 g/mol. Its IUPAC name is (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID68820036
Molecular FormulaC40H35F3N6OS
Molecular Weight704.82 g/mol
Exact Mass704.25
IUPAC Name(2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1Cc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4C(F)(F)F)cn23)s1
InChIInChI=1S/C40H35F3N6OS/c41-40(42,43)37-32(26-49(46-37)39(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30)27-18-21-36-45-23-34(48(36)24-27)35-20-19-31(51-35)25-47-22-10-17-33(47)38(44)50/h1-9,11-15,18-21,23-24,26,30,33H,10,16-17,22,25H2,(H2,44,50)/t30?,33-/m0/s1
InChIKeyYYDASHFIFLNUEM-OQGPVULJSA-N
XLogP8.32
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.82
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide (CID 68820036) is (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1Cc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)nc4C(F)(F)F)cn23)s1.
What is the InChIKey of (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YYDASHFIFLNUEM-OQGPVULJSA-N. The full InChI is InChI=1S/C40H35F3N6OS/c41-40(42,43)37-32(26-49(46-37)39(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30)27-18-21-36-45-23-34(48(36)24-27)35-20-19-31(51-35)25-47-22-10-17-33(47)38(44)50/h1-9,11-15,18-21,23-24,26,30,33H,10,16-17,22,25H2,(H2,44,50)/t30?,33-/m0/s1.
What are the key properties of (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 704.82 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 68820036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).