CID 89490430

C19H20BF2N5O2 — CID 89490430

IUPAC—
SMILES[B]C(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C19H20BF2N5O2/c1-12-2-4-14(10-23-12)24-19(29)25-17-15(21)5-3-13(16(17)22)11-26-6-8-27(9-7-26)18(20)28/h2-5,10H,6-9,11H2,1H3,(H2,24,25,29)
InChIKeyIHMCWUPRGXMYRL-UHFFFAOYSA-N
MW399.21 g/mol
LogP2.72
Rot. Bonds4

About CID 89490430

CID 89490430 (PubChem CID 89490430) has the molecular formula C19H20BF2N5O2 and a molecular weight of 399.21 g/mol.

Molecular Properties

Compound NameCID 89490430
PubChem CID89490430
Molecular FormulaC19H20BF2N5O2
Molecular Weight399.21 g/mol
Exact Mass399.17
IUPAC Name—
SMILES[B]C(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C19H20BF2N5O2/c1-12-2-4-14(10-23-12)24-19(29)25-17-15(21)5-3-13(16(17)22)11-26-6-8-27(9-7-26)18(20)28/h2-5,10H,6-9,11H2,1H3,(H2,24,25,29)
InChIKeyIHMCWUPRGXMYRL-UHFFFAOYSA-N
XLogP2.72
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 160795142
tert-butyl 4-[[2,4-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 58919238
methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764802
4-[[2,5-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68551238
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11667339
1,3-bis(6-methyl-3-pyridinyl)urea
CID 102308841
1-[2-fluoro-3-[[(3R)-3-methyl-4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68543335
N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
CID 68549478
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
methyl 4-[(3-amino-2-fluorophenyl)methyl]piperazine-1-carboxylate;methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate;phenyl N-(6-methyl-3-pyridinyl)carbamate
CID 167708858
1-[3-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677192

Frequently Asked Questions

What is the IUPAC name of CID 89490430?
The IUPAC name of CID 89490430 (CID 89490430) is not available.
What is the SMILES notation for CID 89490430?
The canonical SMILES for CID 89490430 is [B]C(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2F)CC1.
What is the InChIKey of CID 89490430?
The InChIKey is IHMCWUPRGXMYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BF2N5O2/c1-12-2-4-14(10-23-12)24-19(29)25-17-15(21)5-3-13(16(17)22)11-26-6-8-27(9-7-26)18(20)28/h2-5,10H,6-9,11H2,1H3,(H2,24,25,29).
What are the key properties of CID 89490430?
CID 89490430 has a molecular weight of 399.21 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89490430 is sourced from PubChem (CID 89490430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).