1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea

C20H19BrF2N4O2 — CID 150982132

IUPAC1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
SMILESCc1cccc(C2(NC(=O)N[C@@H]3C(=O)NC[C@H]3c3c(F)cc(Br)cc3F)CC2)n1
InChIInChI=1S/C20H19BrF2N4O2/c1-10-3-2-4-15(25-10)20(5-6-20)27-19(29)26-17-12(9-24-18(17)28)16-13(22)7-11(21)8-14(16)23/h2-4,7-8,12,17H,5-6,9H2,1H3,(H,24,28)(H2,26,27,29)/t12-,17-/m0/s1
InChIKeyLQIAMXGEROWORI-SJCJKPOMSA-N
MW465.30 g/mol
LogP3.00
Rot. Bonds4

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

1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (PubChem CID 150982132) has the molecular formula C20H19BrF2N4O2 and a molecular weight of 465.30 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
PubChem CID150982132
Molecular FormulaC20H19BrF2N4O2
Molecular Weight465.30 g/mol
Exact Mass464.07
IUPAC Name1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
SMILESCc1cccc(C2(NC(=O)N[C@@H]3C(=O)NC[C@H]3c3c(F)cc(Br)cc3F)CC2)n1
InChIInChI=1S/C20H19BrF2N4O2/c1-10-3-2-4-15(25-10)20(5-6-20)27-19(29)26-17-12(9-24-18(17)28)16-13(22)7-11(21)8-14(16)23/h2-4,7-8,12,17H,5-6,9H2,1H3,(H,24,28)(H2,26,27,29)/t12-,17-/m0/s1
InChIKeyLQIAMXGEROWORI-SJCJKPOMSA-N
XLogP3.00
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?
The IUPAC name of 1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea (CID 150982132) is 1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea is Cc1cccc(C2(NC(=O)N[C@@H]3C(=O)NC[C@H]3c3c(F)cc(Br)cc3F)CC2)n1.
What is the InChIKey of 1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?
The InChIKey is LQIAMXGEROWORI-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H19BrF2N4O2/c1-10-3-2-4-15(25-10)20(5-6-20)27-19(29)26-17-12(9-24-18(17)28)16-13(22)7-11(21)8-14(16)23/h2-4,7-8,12,17H,5-6,9H2,1H3,(H,24,28)(H2,26,27,29)/t12-,17-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea?
1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea has a molecular weight of 465.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-bromo-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea is sourced from PubChem (CID 150982132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).