1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea

C29H39BrClFN6O — CID 163569307

IUPAC1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea
SMILESCCC[C@H]1CN(c2ncc(CNC(=O)NC3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C29H39BrClFN6O/c1-2-3-25-19-37(28-26(31)14-20(16-33-28)17-34-29(39)35-23-6-7-23)12-13-38(25)24-8-10-36(11-9-24)18-21-4-5-22(30)15-27(21)32/h4-5,14-16,23-25H,2-3,6-13,17-19H2,1H3,(H2,34,35,39)/t25-/m0/s1
InChIKeyFXWUKLOQAGSBBP-VWLOTQADSA-N
MW622.03 g/mol
LogP5.55
Rot. Bonds9

About 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea

1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea (PubChem CID 163569307) has the molecular formula C29H39BrClFN6O and a molecular weight of 622.03 g/mol. Its IUPAC name is 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea
PubChem CID163569307
Molecular FormulaC29H39BrClFN6O
Molecular Weight622.03 g/mol
Exact Mass620.20
IUPAC Name1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea
SMILESCCC[C@H]1CN(c2ncc(CNC(=O)NC3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C29H39BrClFN6O/c1-2-3-25-19-37(28-26(31)14-20(16-33-28)17-34-29(39)35-23-6-7-23)12-13-38(25)24-8-10-36(11-9-24)18-21-4-5-22(30)15-27(21)32/h4-5,14-16,23-25H,2-3,6-13,17-19H2,1H3,(H2,34,35,39)/t25-/m0/s1
InChIKeyFXWUKLOQAGSBBP-VWLOTQADSA-N
XLogP5.55
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.03
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea?
The IUPAC name of 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea (CID 163569307) is 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea?
The canonical SMILES for 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea is CCC[C@H]1CN(c2ncc(CNC(=O)NC3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea?
The InChIKey is FXWUKLOQAGSBBP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39BrClFN6O/c1-2-3-25-19-37(28-26(31)14-20(16-33-28)17-34-29(39)35-23-6-7-23)12-13-38(25)24-8-10-36(11-9-24)18-21-4-5-22(30)15-27(21)32/h4-5,14-16,23-25H,2-3,6-13,17-19H2,1H3,(H2,34,35,39)/t25-/m0/s1.
What are the key properties of 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea?
1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea has a molecular weight of 622.03 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(3S)-4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-5-chloro-3-pyridinyl]methyl]-3-cyclopropylurea is sourced from PubChem (CID 163569307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).