N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide

C21H14F3N5OS — CID 66845986

IUPACN-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)c1cc2cc(C(F)(F)F)ccc2n1Cc1nccs1
InChIInChI=1S/C21H14F3N5OS/c22-21(23,24)14-1-2-16-13(7-14)9-17(29(16)11-18-25-5-6-31-18)20(30)28-15-8-12-3-4-26-19(12)27-10-15/h1-10H,11H2,(H,26,27)(H,28,30)
InChIKeyBWUOLLGKPNLNKM-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.29
Rot. Bonds4

About N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide

N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 66845986) has the molecular formula C21H14F3N5OS and a molecular weight of 441.44 g/mol. Its IUPAC name is N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID66845986
Molecular FormulaC21H14F3N5OS
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC NameN-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)c1cc2cc(C(F)(F)F)ccc2n1Cc1nccs1
InChIInChI=1S/C21H14F3N5OS/c22-21(23,24)14-1-2-16-13(7-14)9-17(29(16)11-18-25-5-6-31-18)20(30)28-15-8-12-3-4-26-19(12)27-10-15/h1-10H,11H2,(H,26,27)(H,28,30)
InChIKeyBWUOLLGKPNLNKM-UHFFFAOYSA-N
XLogP5.29
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-1-[(3-methylphenyl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)indole-2-carboxamide
CID 66846526
N-[2-(hydroxymethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 140596846
ethyl 5-fluoro-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
CID 15978861
4-tert-butyl-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 70931081
propanoate;5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 86639056
5-amino-1-benzyl-N-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 42808752
N-benzyl-5-(thiophene-2-carbonylamino)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 83289579
4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 162361903
1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66845888
2-bromo-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 70866161
3-amino-6-chloro-2-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 89151606
1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide
CID 57431501

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide (CID 66845986) is N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide is O=C(Nc1cnc2[nH]ccc2c1)c1cc2cc(C(F)(F)F)ccc2n1Cc1nccs1.
What is the InChIKey of N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is BWUOLLGKPNLNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5OS/c22-21(23,24)14-1-2-16-13(7-14)9-17(29(16)11-18-25-5-6-31-18)20(30)28-15-8-12-3-4-26-19(12)27-10-15/h1-10H,11H2,(H,26,27)(H,28,30).
What are the key properties of N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide?
N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 66845986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).