2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

C27H24ClFN6O3 — CID 130300196

IUPAC2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cnc(-c3cncnc3)cc12
InChIInChI=1S/C27H24ClFN6O3/c1-16(36)21-12-34(24-11-32-23(7-20(21)24)18-8-30-15-31-9-18)14-26(38)35(19-5-6-19)13-25(37)33-10-17-3-2-4-22(28)27(17)29/h2-4,7-9,11-12,15,19H,5-6,10,13-14H2,1H3,(H,33,37)
InChIKeyCFJQTWSWZSELIE-UHFFFAOYSA-N
MW534.98 g/mol
LogP3.80
Rot. Bonds9

About 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide

2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 130300196) has the molecular formula C27H24ClFN6O3 and a molecular weight of 534.98 g/mol. Its IUPAC name is 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID130300196
Molecular FormulaC27H24ClFN6O3
Molecular Weight534.98 g/mol
Exact Mass534.16
IUPAC Name2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cnc(-c3cncnc3)cc12
InChIInChI=1S/C27H24ClFN6O3/c1-16(36)21-12-34(24-11-32-23(7-20(21)24)18-8-30-15-31-9-18)14-26(38)35(19-5-6-19)13-25(37)33-10-17-3-2-4-22(28)27(17)29/h2-4,7-9,11-12,15,19H,5-6,10,13-14H2,1H3,(H,33,37)
InChIKeyCFJQTWSWZSELIE-UHFFFAOYSA-N
XLogP3.80
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.98
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The IUPAC name of 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 130300196) is 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cnc(-c3cncnc3)cc12.
What is the InChIKey of 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is CFJQTWSWZSELIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O3/c1-16(36)21-12-34(24-11-32-23(7-20(21)24)18-8-30-15-31-9-18)14-26(38)35(19-5-6-19)13-25(37)33-10-17-3-2-4-22(28)27(17)29/h2-4,7-9,11-12,15,19H,5-6,10,13-14H2,1H3,(H,33,37).
What are the key properties of 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 534.98 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridin-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 130300196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).