methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate

C27H23ClFN5O4 — CID 177379121

IUPACmethyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIInChI=1S/C27H23ClFN5O4/c1-38-27(37)30-18-12-10-17(11-13-18)25(35)31-22(14-16-6-3-2-4-7-16)26(36)32-23-15-21(33-34-23)19-8-5-9-20(28)24(19)29/h2-13,15,22H,14H2,1H3,(H,30,37)(H,31,35)(H2,32,33,34,36)/t22-/m0/s1
InChIKeyWHGPCBPXNKSALW-QFIPXVFZSA-N
MW535.96 g/mol
LogP5.03
Rot. Bonds8

About methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate

methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 177379121) has the molecular formula C27H23ClFN5O4 and a molecular weight of 535.96 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID177379121
Molecular FormulaC27H23ClFN5O4
Molecular Weight535.96 g/mol
Exact Mass535.14
IUPAC Namemethyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIInChI=1S/C27H23ClFN5O4/c1-38-27(37)30-18-12-10-17(11-13-18)25(35)31-22(14-16-6-3-2-4-7-16)26(36)32-23-15-21(33-34-23)19-8-5-9-20(28)24(19)29/h2-13,15,22H,14H2,1H3,(H,30,37)(H,31,35)(H2,32,33,34,36)/t22-/m0/s1
InChIKeyWHGPCBPXNKSALW-QFIPXVFZSA-N
XLogP5.03
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.96
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate (CID 177379121) is methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1.
What is the InChIKey of methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is WHGPCBPXNKSALW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23ClFN5O4/c1-38-27(37)30-18-12-10-17(11-13-18)25(35)31-22(14-16-6-3-2-4-7-16)26(36)32-23-15-21(33-34-23)19-8-5-9-20(28)24(19)29/h2-13,15,22H,14H2,1H3,(H,30,37)(H,31,35)(H2,32,33,34,36)/t22-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate?
methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 535.96 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 177379121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).