trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide

C17H19F2N3O — CID 174264090

IUPACtrans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@H]2C[C@@H]2F)c2ccn[nH]2)cc1F
InChIInChI=1S/C17H19F2N3O/c1-9(2)11-4-3-10(7-13(11)18)16(15-5-6-20-22-15)21-17(23)12-8-14(12)19/h3-7,9,12,14,16H,8H2,1-2H3,(H,20,22)(H,21,23)/t12-,14-,16+/m0/s1
InChIKeySGYKXTVAIUJUHF-DUVNUKRYSA-N
MW319.36 g/mol
LogP3.24
Rot. Bonds5

About trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide

trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 174264090) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide
PubChem CID174264090
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametrans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@H]2C[C@@H]2F)c2ccn[nH]2)cc1F
InChIInChI=1S/C17H19F2N3O/c1-9(2)11-4-3-10(7-13(11)18)16(15-5-6-20-22-15)21-17(23)12-8-14(12)19/h3-7,9,12,14,16H,8H2,1-2H3,(H,20,22)(H,21,23)/t12-,14-,16+/m0/s1
InChIKeySGYKXTVAIUJUHF-DUVNUKRYSA-N
XLogP3.24
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide (CID 174264090) is trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@H]2C[C@@H]2F)c2ccn[nH]2)cc1F.
What is the InChIKey of trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is SGYKXTVAIUJUHF-DUVNUKRYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-9(2)11-4-3-10(7-13(11)18)16(15-5-6-20-22-15)21-17(23)12-8-14(12)19/h3-7,9,12,14,16H,8H2,1-2H3,(H,20,22)(H,21,23)/t12-,14-,16+/m0/s1.
What are the key properties of trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide?
trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-fluoro-N-[(R)-(3-fluoro-4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 174264090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).