N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide

C22H18F3N5O — CID 166951748

IUPACN-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide
SMILESO=C(Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)nc12)C1CCC1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)15-4-6-16(7-5-15)30-12-14(10-27-30)17-8-9-18-20(28-17)19(11-26-18)29-21(31)13-2-1-3-13/h4-13,26H,1-3H2,(H,29,31)
InChIKeyMOLFDIXAUWCOAT-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.17
Rot. Bonds4

About N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide

N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide (PubChem CID 166951748) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide
PubChem CID166951748
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC NameN-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide
SMILESO=C(Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)nc12)C1CCC1
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)15-4-6-16(7-5-15)30-12-14(10-27-30)17-8-9-18-20(28-17)19(11-26-18)29-21(31)13-2-1-3-13/h4-13,26H,1-3H2,(H,29,31)
InChIKeyMOLFDIXAUWCOAT-UHFFFAOYSA-N
XLogP5.17
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-2-oxo-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]piperidine-4-carboxamide
CID 166951464
1-methyl-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]azetidine-2-carboxamide
CID 166951799
4,4-difluoro-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]pyrrolidine-2-carboxamide
CID 170336737
N-methyl-N'-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]oxamide
CID 164573407
N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-2H-triazole-4-carboxamide
CID 166951469
3,3,3-trifluoro-2-(hydroxymethyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]propanamide
CID 166951453
N-[5-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-4-yl]-1H-indol-3-yl]cyclobutanecarboxamide
CID 166951845
2-(1-aminocyclohexyl)-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]acetamide
CID 162705288
N-(3-methoxycyclobutyl)-N'-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]oxamide
CID 164573382
3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide
CID 166951467
4-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]oxane-4-carboxamide
CID 166951745
(2S,4S)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]piperidine-4-carboxamide
CID 120639665

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide (CID 166951748) is N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide is O=C(Nc1c[nH]c2ccc(-c3cnn(-c4ccc(C(F)(F)F)cc4)c3)nc12)C1CCC1.
What is the InChIKey of N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide?
The InChIKey is MOLFDIXAUWCOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c23-22(24,25)15-4-6-16(7-5-15)30-12-14(10-27-30)17-8-9-18-20(28-17)19(11-26-18)29-21(31)13-2-1-3-13/h4-13,26H,1-3H2,(H,29,31).
What are the key properties of N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide?
N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide has a molecular weight of 425.41 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 166951748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).