N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C20H12ClF4N5O — CID 86639061

IUPACN-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cnc(Cl)nc1)c1cc2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1
InChIInChI=1S/C20H12ClF4N5O/c21-19-27-8-15(9-28-19)29-18(31)16-6-12-5-13(20(23,24)25)7-26-17(12)30(16)10-11-2-1-3-14(22)4-11/h1-9H,10H2,(H,29,31)
InChIKeyPXQMWERWSRJCAH-UHFFFAOYSA-N
MW449.80 g/mol
LogP4.94
Rot. Bonds4

About N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 86639061) has the molecular formula C20H12ClF4N5O and a molecular weight of 449.80 g/mol. Its IUPAC name is N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID86639061
Molecular FormulaC20H12ClF4N5O
Molecular Weight449.80 g/mol
Exact Mass449.07
IUPAC NameN-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(Nc1cnc(Cl)nc1)c1cc2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1
InChIInChI=1S/C20H12ClF4N5O/c21-19-27-8-15(9-28-19)29-18(31)16-6-12-5-13(20(23,24)25)7-26-17(12)30(16)10-11-2-1-3-14(22)4-11/h1-9H,10H2,(H,29,31)
InChIKeyPXQMWERWSRJCAH-UHFFFAOYSA-N
XLogP4.94
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66845888
N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 25094194
N-[6-(azetidin-1-yl)-3-pyridinyl]-1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66907447
N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66907743
N-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66908003
N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 25094196
1-[(3-fluorophenyl)methyl]-N-(5-hydroxy-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90214685
1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)indole-2-carboxamide
CID 57431501
4-chloro-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
CID 66905293
1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
CID 66905317
1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-c]pyridine-2-carboxamide
CID 66845803
5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66907728

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 86639061) is N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1cnc(Cl)nc1)c1cc2cc(C(F)(F)F)cnc2n1Cc1cccc(F)c1.
What is the InChIKey of N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is PXQMWERWSRJCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N5O/c21-19-27-8-15(9-28-19)29-18(31)16-6-12-5-13(20(23,24)25)7-26-17(12)30(16)10-11-2-1-3-14(22)4-11/h1-9H,10H2,(H,29,31).
What are the key properties of N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?
N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 449.80 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyrimidin-5-yl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 86639061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).