acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide

C26H35FN6O — CID 153383186

IUPACacetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide
SMILESC#C.C=N/C(=C\C(C)=C(/C)N/C(C)=N/C)c1ccc(-c2cn[nH]c2)cc1O.F[C@H]1CCCNC1
InChIInChI=1S/C19H23N5O.C5H10FN.C2H2/c1-12(13(2)24-14(3)20-4)8-18(21-5)17-7-6-15(9-19(17)25)16-10-22-23-11-16;6-5-2-1-3-7-4-5;1-2/h6-11,25H,5H2,1-4H3,(H,20,24)(H,22,23);5,7H,1-4H2;1-2H/b13-12+,18-8-;;/t;5-;/m.0./s1
InChIKeyPOBKHEHOBPEESZ-XFQAVNGVSA-N
MW466.61 g/mol
LogP4.71
Rot. Bonds5

About acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide

acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide (PubChem CID 153383186) has the molecular formula C26H35FN6O and a molecular weight of 466.61 g/mol. Its IUPAC name is acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide.

Molecular Properties

Compound Nameacetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide
PubChem CID153383186
Molecular FormulaC26H35FN6O
Molecular Weight466.61 g/mol
Exact Mass466.29
IUPAC Nameacetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide
SMILESC#C.C=N/C(=C\C(C)=C(/C)N/C(C)=N/C)c1ccc(-c2cn[nH]c2)cc1O.F[C@H]1CCCNC1
InChIInChI=1S/C19H23N5O.C5H10FN.C2H2/c1-12(13(2)24-14(3)20-4)8-18(21-5)17-7-6-15(9-19(17)25)16-10-22-23-11-16;6-5-2-1-3-7-4-5;1-2/h6-11,25H,5H2,1-4H3,(H,20,24)(H,22,23);5,7H,1-4H2;1-2H/b13-12+,18-8-;;/t;5-;/m.0./s1
InChIKeyPOBKHEHOBPEESZ-XFQAVNGVSA-N
XLogP4.71
TPSA97.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide?
The IUPAC name of acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide (CID 153383186) is acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide.
What is the SMILES notation for acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide?
The canonical SMILES for acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide is C#C.C=N/C(=C\C(C)=C(/C)N/C(C)=N/C)c1ccc(-c2cn[nH]c2)cc1O.F[C@H]1CCCNC1.
What is the InChIKey of acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide?
The InChIKey is POBKHEHOBPEESZ-XFQAVNGVSA-N. The full InChI is InChI=1S/C19H23N5O.C5H10FN.C2H2/c1-12(13(2)24-14(3)20-4)8-18(21-5)17-7-6-15(9-19(17)25)16-10-22-23-11-16;6-5-2-1-3-7-4-5;1-2/h6-11,25H,5H2,1-4H3,(H,20,24)(H,22,23);5,7H,1-4H2;1-2H/b13-12+,18-8-;;/t;5-;/m.0./s1.
What are the key properties of acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide?
acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide has a molecular weight of 466.61 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3S)-3-fluoropiperidine;N-[(2E,4Z)-5-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-N'-methylethanimidamide is sourced from PubChem (CID 153383186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).