N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C21H21ClF4N6O3 — CID 171404491

IUPACN-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC[C@@H](CN1CCC2(CC1)OC(=O)NN=C2c1ccc(F)cc1Cl)NC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C21H21ClF4N6O3/c1-11(27-18(33)15-9-16(29-28-15)21(24,25)26)10-32-6-4-20(5-7-32)17(30-31-19(34)35-20)13-3-2-12(23)8-14(13)22/h2-3,8-9,11H,4-7,10H2,1H3,(H,27,33)(H,28,29)(H,31,34)/t11-/m0/s1
InChIKeyUKFTYRWQERGPME-NSHDSACASA-N
MW516.88 g/mol
LogP3.32
Rot. Bonds5

About N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 171404491) has the molecular formula C21H21ClF4N6O3 and a molecular weight of 516.88 g/mol. Its IUPAC name is N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID171404491
Molecular FormulaC21H21ClF4N6O3
Molecular Weight516.88 g/mol
Exact Mass516.13
IUPAC NameN-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESC[C@@H](CN1CCC2(CC1)OC(=O)NN=C2c1ccc(F)cc1Cl)NC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C21H21ClF4N6O3/c1-11(27-18(33)15-9-16(29-28-15)21(24,25)26)10-32-6-4-20(5-7-32)17(30-31-19(34)35-20)13-3-2-12(23)8-14(13)22/h2-3,8-9,11H,4-7,10H2,1H3,(H,27,33)(H,28,29)(H,31,34)/t11-/m0/s1
InChIKeyUKFTYRWQERGPME-NSHDSACASA-N
XLogP3.32
TPSA111.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.88
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide 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 N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 171404491) is N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is C[C@@H](CN1CCC2(CC1)OC(=O)NN=C2c1ccc(F)cc1Cl)NC(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is UKFTYRWQERGPME-NSHDSACASA-N. The full InChI is InChI=1S/C21H21ClF4N6O3/c1-11(27-18(33)15-9-16(29-28-15)21(24,25)26)10-32-6-4-20(5-7-32)17(30-31-19(34)35-20)13-3-2-12(23)8-14(13)22/h2-3,8-9,11H,4-7,10H2,1H3,(H,27,33)(H,28,29)(H,31,34)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 516.88 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-(2-chloro-4-fluorophenyl)-2-oxo-1-oxa-3,4,9-triazaspiro[5.5]undec-4-en-9-yl]propan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 171404491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).