2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide

C30H22FN7O4 — CID 175993561

IUPAC2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(Cn1c(-c2ccccc2)ncc(NC(=O)c2coc(-c3cccc(F)c3)n2)c1=O)NCc1cc2cnccc2[nH]1
InChIInChI=1S/C30H22FN7O4/c31-21-8-4-7-19(11-21)29-37-25(17-42-29)28(40)36-24-15-34-27(18-5-2-1-3-6-18)38(30(24)41)16-26(39)33-14-22-12-20-13-32-10-9-23(20)35-22/h1-13,15,17,35H,14,16H2,(H,33,39)(H,36,40)
InChIKeyJWAHAYIJXBVLEK-UHFFFAOYSA-N
MW563.55 g/mol
LogP4.15
Rot. Bonds8

About 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide

2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 175993561) has the molecular formula C30H22FN7O4 and a molecular weight of 563.55 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID175993561
Molecular FormulaC30H22FN7O4
Molecular Weight563.55 g/mol
Exact Mass563.17
IUPAC Name2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(Cn1c(-c2ccccc2)ncc(NC(=O)c2coc(-c3cccc(F)c3)n2)c1=O)NCc1cc2cnccc2[nH]1
InChIInChI=1S/C30H22FN7O4/c31-21-8-4-7-19(11-21)29-37-25(17-42-29)28(40)36-24-15-34-27(18-5-2-1-3-6-18)38(30(24)41)16-26(39)33-14-22-12-20-13-32-10-9-23(20)35-22/h1-13,15,17,35H,14,16H2,(H,33,39)(H,36,40)
InChIKeyJWAHAYIJXBVLEK-UHFFFAOYSA-N
XLogP4.15
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.55
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-4-yl]methyl]pyridine-3-carboxamide
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2-(2-methylphenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
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US11420958, Ex. No. 197
CID 150501123
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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide (CID 175993561) is 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide is O=C(Cn1c(-c2ccccc2)ncc(NC(=O)c2coc(-c3cccc(F)c3)n2)c1=O)NCc1cc2cnccc2[nH]1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is JWAHAYIJXBVLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN7O4/c31-21-8-4-7-19(11-21)29-37-25(17-42-29)28(40)36-24-15-34-27(18-5-2-1-3-6-18)38(30(24)41)16-26(39)33-14-22-12-20-13-32-10-9-23(20)35-22/h1-13,15,17,35H,14,16H2,(H,33,39)(H,36,40).
What are the key properties of 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide?
2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 563.55 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 175993561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).