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

C21H21ClF2N4O3 — CID 142493736

IUPAC1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-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)NC2(c3cc(C)cc(Cl)n3)CC2)c(F)c1
InChIInChI=1S/C21H21ClF2N4O3/c1-10-5-15(26-16(22)6-10)21(3-4-21)28-20(30)27-18-12(9-25-19(18)29)17-13(23)7-11(31-2)8-14(17)24/h5-8,12,18H,3-4,9H2,1-2H3,(H,25,29)(H2,27,28,30)/t12-,18-/m0/s1
InChIKeyTYBWQDSNIWZDJX-SGTLLEGYSA-N
MW450.87 g/mol
LogP2.90
Rot. Bonds5

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

1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 142493736) has the molecular formula C21H21ClF2N4O3 and a molecular weight of 450.87 g/mol. Its IUPAC name is 1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID142493736
Molecular FormulaC21H21ClF2N4O3
Molecular Weight450.87 g/mol
Exact Mass450.13
IUPAC Name1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-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)NC2(c3cc(C)cc(Cl)n3)CC2)c(F)c1
InChIInChI=1S/C21H21ClF2N4O3/c1-10-5-15(26-16(22)6-10)21(3-4-21)28-20(30)27-18-12(9-25-19(18)29)17-13(23)7-11(31-2)8-14(17)24/h5-8,12,18H,3-4,9H2,1-2H3,(H,25,29)(H2,27,28,30)/t12-,18-/m0/s1
InChIKeyTYBWQDSNIWZDJX-SGTLLEGYSA-N
XLogP2.90
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493803
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea
CID 142493861
1-[1-(6-chloro-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 150383223
1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493844
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea
CID 142493824
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea
CID 142493731
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583030
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 122583171
1-[1-(6-chloro-1,3-benzoxazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]urea
CID 137357124

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea (CID 142493736) is 1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-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)NC2(c3cc(C)cc(Cl)n3)CC2)c(F)c1.
What is the InChIKey of 1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is TYBWQDSNIWZDJX-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3/c1-10-5-15(26-16(22)6-10)21(3-4-21)28-20(30)27-18-12(9-25-19(18)29)17-13(23)7-11(31-2)8-14(17)24/h5-8,12,18H,3-4,9H2,1-2H3,(H,25,29)(H2,27,28,30)/t12-,18-/m0/s1.
What are the key properties of 1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea?
1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 450.87 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 142493736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).