1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea

C17H19BrF2N4O3 — CID 67354893

IUPAC1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea
SMILESNC(=O)N(NC(=O)C[C@@H]1CCN(C(=O)C2CC2)C1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C17H19BrF2N4O3/c18-11-6-13(20)14(7-12(11)19)24(17(21)27)22-15(25)5-9-3-4-23(8-9)16(26)10-1-2-10/h6-7,9-10H,1-5,8H2,(H2,21,27)(H,22,25)/t9-/m0/s1
InChIKeyGZQIKGUBHHDHOM-VIFPVBQESA-N
MW445.26 g/mol
LogP2.29
Rot. Bonds4

About 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea

1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea (PubChem CID 67354893) has the molecular formula C17H19BrF2N4O3 and a molecular weight of 445.26 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea
PubChem CID67354893
Molecular FormulaC17H19BrF2N4O3
Molecular Weight445.26 g/mol
Exact Mass444.06
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea
SMILESNC(=O)N(NC(=O)C[C@@H]1CCN(C(=O)C2CC2)C1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C17H19BrF2N4O3/c18-11-6-13(20)14(7-12(11)19)24(17(21)27)22-15(25)5-9-3-4-23(8-9)16(26)10-1-2-10/h6-7,9-10H,1-5,8H2,(H2,21,27)(H,22,25)/t9-/m0/s1
InChIKeyGZQIKGUBHHDHOM-VIFPVBQESA-N
XLogP2.29
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea (CID 67354893) is 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea is NC(=O)N(NC(=O)C[C@@H]1CCN(C(=O)C2CC2)C1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea?
The InChIKey is GZQIKGUBHHDHOM-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19BrF2N4O3/c18-11-6-13(20)14(7-12(11)19)24(17(21)27)22-15(25)5-9-3-4-23(8-9)16(26)10-1-2-10/h6-7,9-10H,1-5,8H2,(H2,21,27)(H,22,25)/t9-/m0/s1.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea?
1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea has a molecular weight of 445.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-1-[[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]acetyl]amino]urea is sourced from PubChem (CID 67354893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).