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

C27H25ClFN7O3 — CID 130299644

IUPAC2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[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(Nc3cncnc3)cc12
InChIInChI=1S/C27H25ClFN7O3/c1-16(37)21-12-35(23-11-32-24(7-20(21)23)34-18-9-30-15-31-10-18)14-26(39)36(19-5-6-19)13-25(38)33-8-17-3-2-4-22(28)27(17)29/h2-4,7,9-12,15,19H,5-6,8,13-14H2,1H3,(H,32,34)(H,33,38)
InChIKeyCDEVTSVCUGUCQK-UHFFFAOYSA-N
MW549.99 g/mol
LogP3.87
Rot. Bonds10

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

2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (PubChem CID 130299644) has the molecular formula C27H25ClFN7O3 and a molecular weight of 549.99 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[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-ylamino)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
PubChem CID130299644
Molecular FormulaC27H25ClFN7O3
Molecular Weight549.99 g/mol
Exact Mass549.17
IUPAC Name2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[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(Nc3cncnc3)cc12
InChIInChI=1S/C27H25ClFN7O3/c1-16(37)21-12-35(23-11-32-24(7-20(21)23)34-18-9-30-15-31-10-18)14-26(39)36(19-5-6-19)13-25(38)33-8-17-3-2-4-22(28)27(17)29/h2-4,7,9-12,15,19H,5-6,8,13-14H2,1H3,(H,32,34)(H,33,38)
InChIKeyCDEVTSVCUGUCQK-UHFFFAOYSA-N
XLogP3.87
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[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-ylamino)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide (CID 130299644) is 2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[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-ylamino)pyrrolo[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-ylamino)pyrrolo[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(Nc3cncnc3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
The InChIKey is CDEVTSVCUGUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O3/c1-16(37)21-12-35(23-11-32-24(7-20(21)23)34-18-9-30-15-31-10-18)14-26(39)36(19-5-6-19)13-25(38)33-8-17-3-2-4-22(28)27(17)29/h2-4,7,9-12,15,19H,5-6,8,13-14H2,1H3,(H,32,34)(H,33,38).
What are the key properties of 2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide?
2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide has a molecular weight of 549.99 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide is sourced from PubChem (CID 130299644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).