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

C27H22ClF2N5O4 — CID 177379122

IUPACmethyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2cccc(F)c2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIInChI=1S/C27H22ClF2N5O4/c1-39-27(38)31-18-10-8-16(9-11-18)25(36)32-22(13-15-4-2-5-17(29)12-15)26(37)33-23-14-21(34-35-23)19-6-3-7-20(28)24(19)30/h2-12,14,22H,13H2,1H3,(H,31,38)(H,32,36)(H2,33,34,35,37)/t22-/m0/s1
InChIKeyILAALZLDNWDCQE-QFIPXVFZSA-N
MW553.95 g/mol
LogP5.17
Rot. Bonds8

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

methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 177379122) has the molecular formula C27H22ClF2N5O4 and a molecular weight of 553.95 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID177379122
Molecular FormulaC27H22ClF2N5O4
Molecular Weight553.95 g/mol
Exact Mass553.13
IUPAC Namemethyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2cccc(F)c2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIInChI=1S/C27H22ClF2N5O4/c1-39-27(38)31-18-10-8-16(9-11-18)25(36)32-22(13-15-4-2-5-17(29)12-15)26(37)33-23-14-21(34-35-23)19-6-3-7-20(28)24(19)30/h2-12,14,22H,13H2,1H3,(H,31,38)(H,32,36)(H2,33,34,35,37)/t22-/m0/s1
InChIKeyILAALZLDNWDCQE-QFIPXVFZSA-N
XLogP5.17
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.95
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate with MolForge

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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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (CID 177379122) is methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2cccc(F)c2)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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is ILAALZLDNWDCQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22ClF2N5O4/c1-39-27(38)31-18-10-8-16(9-11-18)25(36)32-22(13-15-4-2-5-17(29)12-15)26(37)33-23-14-21(34-35-23)19-6-3-7-20(28)24(19)30/h2-12,14,22H,13H2,1H3,(H,31,38)(H,32,36)(H2,33,34,35,37)/t22-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?
methyl N-[4-[[(2S)-1-[[5-(3-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 553.95 g/mol, XLogP of 5.17, 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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 177379122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).