1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

C17H15ClF2N4O3 — CID 122582903

IUPAC1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C17H15ClF2N4O3/c1-27-9-4-11(19)14(12(20)5-9)10-7-22-16(25)15(10)24-17(26)23-13-3-2-8(18)6-21-13/h2-6,10,15H,7H2,1H3,(H,22,25)(H2,21,23,24,26)/t10-,15-/m0/s1
InChIKeyDTWWXEQMVCWVMQ-BONVTDFDSA-N
MW396.78 g/mol
LogP2.43
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 122582903) has the molecular formula C17H15ClF2N4O3 and a molecular weight of 396.78 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID122582903
Molecular FormulaC17H15ClF2N4O3
Molecular Weight396.78 g/mol
Exact Mass396.08
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C17H15ClF2N4O3/c1-27-9-4-11(19)14(12(20)5-9)10-7-22-16(25)15(10)24-17(26)23-13-3-2-8(18)6-21-13/h2-6,10,15H,7H2,1H3,(H,22,25)(H2,21,23,24,26)/t10-,15-/m0/s1
InChIKeyDTWWXEQMVCWVMQ-BONVTDFDSA-N
XLogP2.43
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 122582903) is 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is DTWWXEQMVCWVMQ-BONVTDFDSA-N. The full InChI is InChI=1S/C17H15ClF2N4O3/c1-27-9-4-11(19)14(12(20)5-9)10-7-22-16(25)15(10)24-17(26)23-13-3-2-8(18)6-21-13/h2-6,10,15H,7H2,1H3,(H,22,25)(H2,21,23,24,26)/t10-,15-/m0/s1.
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 396.78 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 122582903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).