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

C36H44Cl2FN9O4 — CID 59427500

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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea
SMILESCC[C@H]1CN(c2ncc(CN(C(=O)Nc3c(C)noc3C)C(=O)Nc3c(C)noc3C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C36H44Cl2FN9O4/c1-6-28-20-46(13-14-47(28)29-9-11-45(12-10-29)19-26-7-8-27(37)16-31(26)39)34-30(38)15-25(17-40-34)18-48(35(49)41-32-21(2)43-51-23(32)4)36(50)42-33-22(3)44-52-24(33)5/h7-8,15-17,28-29H,6,9-14,18-20H2,1-5H3,(H,41,49)(H,42,50)/t28-/m0/s1
InChIKeyADKRYCPZQHCTGJ-NDEPHWFRSA-N
MW756.71 g/mol
LogP7.57
Rot. Bonds9

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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea (PubChem CID 59427500) has the molecular formula C36H44Cl2FN9O4 and a molecular weight of 756.71 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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea
PubChem CID59427500
Molecular FormulaC36H44Cl2FN9O4
Molecular Weight756.71 g/mol
Exact Mass755.29
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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea
SMILESCC[C@H]1CN(c2ncc(CN(C(=O)Nc3c(C)noc3C)C(=O)Nc3c(C)noc3C)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C36H44Cl2FN9O4/c1-6-28-20-46(13-14-47(28)29-9-11-45(12-10-29)19-26-7-8-27(37)16-31(26)39)34-30(38)15-25(17-40-34)18-48(35(49)41-32-21(2)43-51-23(32)4)36(50)42-33-22(3)44-52-24(33)5/h7-8,15-17,28-29H,6,9-14,18-20H2,1-5H3,(H,41,49)(H,42,50)/t28-/m0/s1
InChIKeyADKRYCPZQHCTGJ-NDEPHWFRSA-N
XLogP7.57
TPSA136.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.71
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea with MolForge

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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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea (CID 59427500) 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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea is CC[C@H]1CN(c2ncc(CN(C(=O)Nc3c(C)noc3C)C(=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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea?
The InChIKey is ADKRYCPZQHCTGJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H44Cl2FN9O4/c1-6-28-20-46(13-14-47(28)29-9-11-45(12-10-29)19-26-7-8-27(37)16-31(26)39)34-30(38)15-25(17-40-34)18-48(35(49)41-32-21(2)43-51-23(32)4)36(50)42-33-22(3)44-52-24(33)5/h7-8,15-17,28-29H,6,9-14,18-20H2,1-5H3,(H,41,49)(H,42,50)/t28-/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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea has a molecular weight of 756.71 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]urea is sourced from PubChem (CID 59427500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).