1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C17H16F2N4O3 — CID 122582983

IUPAC1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCOc1cnc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C17H16F2N4O3/c1-26-11-6-13(19)14(20-7-11)12-8-21-16(24)15(12)23-17(25)22-10-4-2-9(18)3-5-10/h2-7,12,15H,8H2,1H3,(H,21,24)(H2,22,23,25)/t12-,15-/m0/s1
InChIKeyLPPUPOLXIYMWJG-WFASDCNBSA-N
MW362.34 g/mol
LogP1.77
Rot. Bonds4

About 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 122582983) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID122582983
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCOc1cnc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C17H16F2N4O3/c1-26-11-6-13(19)14(20-7-11)12-8-21-16(24)15(12)23-17(25)22-10-4-2-9(18)3-5-10/h2-7,12,15H,8H2,1H3,(H,21,24)(H2,22,23,25)/t12-,15-/m0/s1
InChIKeyLPPUPOLXIYMWJG-WFASDCNBSA-N
XLogP1.77
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 24765959
2-(4-isopropylphenyl)-N-[(1R)-1-(5-methoxypyridin-2-yl)ethyl]acetamide
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(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 134138824
(2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2S)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide
CID 60163161
(2S)-N-[(2S)-1-[[(2S,3S)-3-amino-5-[[(2R)-3-methyl-1-pyridin-3-yloxybutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide
CID 60163163
(2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-[5-(trifluoromethyl)pyridin-2-yl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 73506104
5-[3-[(3S)-4-(3,4-difluoro-5-methoxy-phenyl)-3-methyl-piperazin-1-yl]-2-methyl-3-oxo-propyl]-5-(2-pyridyl) imidazolidine-2,4-dione
CID 132227238
US10265310, Example 48
CID 134347603
US10265310, Example 47
CID 145866720
US10710967, Example 210
CID 155883428
4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
CID 162370569
7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
CID 162370570

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 122582983) is 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is COc1cnc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is LPPUPOLXIYMWJG-WFASDCNBSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c1-26-11-6-13(19)14(20-7-11)12-8-21-16(24)15(12)23-17(25)22-10-4-2-9(18)3-5-10/h2-7,12,15H,8H2,1H3,(H,21,24)(H2,22,23,25)/t12-,15-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 362.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 122582983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).