trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide

C22H22F2N4O — CID 171097039

IUPACtrans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@H]2C[C@@H]2F)c2cccc(-c3ccn[nH]3)c2)nc1F
InChIInChI=1S/C22H22F2N4O/c1-12(2)15-6-7-19(26-21(15)24)20(27-22(29)16-11-17(16)23)14-5-3-4-13(10-14)18-8-9-25-28-18/h3-10,12,16-17,20H,11H2,1-2H3,(H,25,28)(H,27,29)/t16-,17-,20-/m0/s1
InChIKeyWJEWDHPKXLXRAH-ZWOKBUDYSA-N
MW396.44 g/mol
LogP4.30
Rot. Bonds6

About trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide

trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 171097039) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID171097039
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Nametrans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@H]2C[C@@H]2F)c2cccc(-c3ccn[nH]3)c2)nc1F
InChIInChI=1S/C22H22F2N4O/c1-12(2)15-6-7-19(26-21(15)24)20(27-22(29)16-11-17(16)23)14-5-3-4-13(10-14)18-8-9-25-28-18/h3-10,12,16-17,20H,11H2,1-2H3,(H,25,28)(H,27,29)/t16-,17-,20-/m0/s1
InChIKeyWJEWDHPKXLXRAH-ZWOKBUDYSA-N
XLogP4.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide (CID 171097039) is trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@H]2C[C@@H]2F)c2cccc(-c3ccn[nH]3)c2)nc1F.
What is the InChIKey of trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is WJEWDHPKXLXRAH-ZWOKBUDYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-12(2)15-6-7-19(26-21(15)24)20(27-22(29)16-11-17(16)23)14-5-3-4-13(10-14)18-8-9-25-28-18/h3-10,12,16-17,20H,11H2,1-2H3,(H,25,28)(H,27,29)/t16-,17-,20-/m0/s1.
What are the key properties of trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide?
trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171097039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).