1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C24H20F5N5O3 — CID 156771241

IUPAC1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1nc(N2CCC[C@@H]2c2cc(F)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H20F5N5O3/c25-16-7-8-18(26)17(12-16)19-2-1-11-33(19)21-10-9-20(34(36)37)22(31-21)32-23(35)30-13-14-3-5-15(6-4-14)24(27,28)29/h3-10,12,19H,1-2,11,13H2,(H2,30,31,32,35)/t19-/m1/s1
InChIKeyQOFVUQBGMKLFLM-LJQANCHMSA-N
MW521.45 g/mol
LogP5.95
Rot. Bonds6

About 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 156771241) has the molecular formula C24H20F5N5O3 and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID156771241
Molecular FormulaC24H20F5N5O3
Molecular Weight521.45 g/mol
Exact Mass521.15
IUPAC Name1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1nc(N2CCC[C@@H]2c2cc(F)ccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H20F5N5O3/c25-16-7-8-18(26)17(12-16)19-2-1-11-33(19)21-10-9-20(34(36)37)22(31-21)32-23(35)30-13-14-3-5-15(6-4-14)24(27,28)29/h3-10,12,19H,1-2,11,13H2,(H2,30,31,32,35)/t19-/m1/s1
InChIKeyQOFVUQBGMKLFLM-LJQANCHMSA-N
XLogP5.95
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 156771241) is 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)Nc1nc(N2CCC[C@@H]2c2cc(F)ccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is QOFVUQBGMKLFLM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20F5N5O3/c25-16-7-8-18(26)17(12-16)19-2-1-11-33(19)21-10-9-20(34(36)37)22(31-21)32-23(35)30-13-14-3-5-15(6-4-14)24(27,28)29/h3-10,12,19H,1-2,11,13H2,(H2,30,31,32,35)/t19-/m1/s1.
What are the key properties of 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 521.45 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-nitro-2-pyridinyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 156771241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).