2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide

C25H16F6N6O — CID 130423564

IUPAC2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)c(F)c1)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6N6O/c26-20-3-13(4-22(38)35-18-7-17(10-32-11-18)25(29,30)31)1-2-19(20)15-5-14-6-21(36-23(14)33-8-15)16-9-34-37(12-16)24(27)28/h1-3,5-12,24H,4H2,(H,33,36)(H,35,38)
InChIKeyHUEBIBUBSDAJEW-UHFFFAOYSA-N
MW530.43 g/mol
LogP6.22
Rot. Bonds6

About 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 130423564) has the molecular formula C25H16F6N6O and a molecular weight of 530.43 g/mol. Its IUPAC name is 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID130423564
Molecular FormulaC25H16F6N6O
Molecular Weight530.43 g/mol
Exact Mass530.13
IUPAC Name2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)c(F)c1)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C25H16F6N6O/c26-20-3-13(4-22(38)35-18-7-17(10-32-11-18)25(29,30)31)1-2-19(20)15-5-14-6-21(36-23(14)33-8-15)16-9-34-37(12-16)24(27)28/h1-3,5-12,24H,4H2,(H,33,36)(H,35,38)
InChIKeyHUEBIBUBSDAJEW-UHFFFAOYSA-N
XLogP6.22
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 130423564) is 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide is O=C(Cc1ccc(-c2cnc3[nH]c(-c4cnn(C(F)F)c4)cc3c2)c(F)c1)Nc1cncc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is HUEBIBUBSDAJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N6O/c26-20-3-13(4-22(38)35-18-7-17(10-32-11-18)25(29,30)31)1-2-19(20)15-5-14-6-21(36-23(14)33-8-15)16-9-34-37(12-16)24(27)28/h1-3,5-12,24H,4H2,(H,33,36)(H,35,38).
What are the key properties of 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 530.43 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 130423564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).