2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide

C23H19Cl2F2N5O4 — CID 129052986

IUPAC2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide
SMILESCC(C(=O)N[C@H](CO)c1cccc(OC(F)F)c1)N1Cc2ncc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C23H19Cl2F2N5O4/c1-11(20(34)30-18(10-33)12-3-2-4-14(5-12)36-23(26)27)32-9-17-15(21(32)35)6-13(7-28-17)19-16(24)8-29-22(25)31-19/h2-8,11,18,23,33H,9-10H2,1H3,(H,30,34)/t11?,18-/m1/s1
InChIKeyWTNRHWSFIKKEPR-KKIBXBACSA-N
MW538.34 g/mol
LogP3.64
Rot. Bonds8

About 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide

2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide (PubChem CID 129052986) has the molecular formula C23H19Cl2F2N5O4 and a molecular weight of 538.34 g/mol. Its IUPAC name is 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide
PubChem CID129052986
Molecular FormulaC23H19Cl2F2N5O4
Molecular Weight538.34 g/mol
Exact Mass537.08
IUPAC Name2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide
SMILESCC(C(=O)N[C@H](CO)c1cccc(OC(F)F)c1)N1Cc2ncc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C23H19Cl2F2N5O4/c1-11(20(34)30-18(10-33)12-3-2-4-14(5-12)36-23(26)27)32-9-17-15(21(32)35)6-13(7-28-17)19-16(24)8-29-22(25)31-19/h2-8,11,18,23,33H,9-10H2,1H3,(H,30,34)/t11?,18-/m1/s1
InChIKeyWTNRHWSFIKKEPR-KKIBXBACSA-N
XLogP3.64
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide?
The IUPAC name of 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide (CID 129052986) is 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide.
What is the SMILES notation for 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide?
The canonical SMILES for 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide is CC(C(=O)N[C@H](CO)c1cccc(OC(F)F)c1)N1Cc2ncc(-c3nc(Cl)ncc3Cl)cc2C1=O.
What is the InChIKey of 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide?
The InChIKey is WTNRHWSFIKKEPR-KKIBXBACSA-N. The full InChI is InChI=1S/C23H19Cl2F2N5O4/c1-11(20(34)30-18(10-33)12-3-2-4-14(5-12)36-23(26)27)32-9-17-15(21(32)35)6-13(7-28-17)19-16(24)8-29-22(25)31-19/h2-8,11,18,23,33H,9-10H2,1H3,(H,30,34)/t11?,18-/m1/s1.
What are the key properties of 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide?
2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide has a molecular weight of 538.34 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129052986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).