1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

C30H38Cl2FN7O2 — CID 59427526

IUPAC1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCC[C@H]1CN(c2ncc(CNC(=O)Nc3c(C)noc3C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C30H38Cl2FN7O2/c1-4-24-18-39(11-12-40(24)25-7-9-38(10-8-25)17-22-5-6-23(31)14-27(22)33)29-26(32)13-21(15-34-29)16-35-30(41)36-28-19(2)37-42-20(28)3/h5-6,13-15,24-25H,4,7-12,16-18H2,1-3H3,(H2,35,36,41)/t24-/m0/s1
InChIKeyWZRXELWUEZUDGU-DEOSSOPVSA-N
MW618.59 g/mol
LogP6.02
Rot. Bonds8

About 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea

1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (PubChem CID 59427526) has the molecular formula C30H38Cl2FN7O2 and a molecular weight of 618.59 g/mol. Its IUPAC name is 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
PubChem CID59427526
Molecular FormulaC30H38Cl2FN7O2
Molecular Weight618.59 g/mol
Exact Mass617.24
IUPAC Name1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
SMILESCC[C@H]1CN(c2ncc(CNC(=O)Nc3c(C)noc3C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C30H38Cl2FN7O2/c1-4-24-18-39(11-12-40(24)25-7-9-38(10-8-25)17-22-5-6-23(31)14-27(22)33)29-26(32)13-21(15-34-29)16-35-30(41)36-28-19(2)37-42-20(28)3/h5-6,13-15,24-25H,4,7-12,16-18H2,1-3H3,(H2,35,36,41)/t24-/m0/s1
InChIKeyWZRXELWUEZUDGU-DEOSSOPVSA-N
XLogP6.02
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645282
(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
CID 139269428
3-[[5-chloro-6-[(2S,5R)-4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridin-3-yl]amino]-4-(2,2,2-trifluoroethylamino)cyclobut-3-ene-1,2-dione
CID 57762079
N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine
CID 58523752
[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl N-(3,5-dimethyl-1,2-oxazol-4-yl)carbamate
CID 59427480
1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea
CID 59427500
N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine
CID 68199124
[4-[6-(3-Chloro-4-pyridinyl)-5-(4-fluoro-2-methylphenyl)pyrazin-2-yl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 71200117
N-[1-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
CID 71200168
N-[1-[6-(3-chloro-4-pyridinyl)-5-(2,4-difluorophenyl)pyrazin-2-yl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
CID 71200169
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369584
N-[1-[6-[(3-chloro-4-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]-1,2-oxazole-5-carboxamide
CID 143313080

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (CID 59427526) is 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.
What is the SMILES notation for 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is CC[C@H]1CN(c2ncc(CNC(=O)Nc3c(C)noc3C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
The InChIKey is WZRXELWUEZUDGU-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H38Cl2FN7O2/c1-4-24-18-39(11-12-40(24)25-7-9-38(10-8-25)17-22-5-6-23(31)14-27(22)33)29-26(32)13-21(15-34-29)16-35-30(41)36-28-19(2)37-42-20(28)3/h5-6,13-15,24-25H,4,7-12,16-18H2,1-3H3,(H2,35,36,41)/t24-/m0/s1.
What are the key properties of 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea?
1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea has a molecular weight of 618.59 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 59427526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).