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

C40H33F3N6OS — CID 58665967

IUPAC(2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-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)c5ccccc5)nc4C(F)(F)F)cn23)s1
InChIInChI=1S/C40H33F3N6OS/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/h1-9,11-16,18-21,23-24,26,33H,10,17,22,25H2,(H2,44,50)/t33-/m0/s1
InChIKeyIIRLEGLBDLQRBX-XIFFEERXSA-N
MW702.81 g/mol
LogP8.23
Rot. Bonds9

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

(2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 58665967) has the molecular formula C40H33F3N6OS and a molecular weight of 702.81 g/mol. Its IUPAC name is (2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID58665967
Molecular FormulaC40H33F3N6OS
Molecular Weight702.81 g/mol
Exact Mass702.24
IUPAC Name(2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-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)c5ccccc5)nc4C(F)(F)F)cn23)s1
InChIInChI=1S/C40H33F3N6OS/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/h1-9,11-16,18-21,23-24,26,33H,10,17,22,25H2,(H2,44,50)/t33-/m0/s1
InChIKeyIIRLEGLBDLQRBX-XIFFEERXSA-N
XLogP8.23
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide (CID 58665967) is (2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-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-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-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)c5ccccc5)nc4C(F)(F)F)cn23)s1.
What is the InChIKey of (2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IIRLEGLBDLQRBX-XIFFEERXSA-N. The full InChI is InChI=1S/C40H33F3N6OS/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/h1-9,11-16,18-21,23-24,26,33H,10,17,22,25H2,(H2,44,50)/t33-/m0/s1.
What are the key properties of (2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 702.81 g/mol, XLogP of 8.23, 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-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58665967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).