N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide

C19H27FN4O4S — CID 174190446

IUPACN-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide
SMILESCNC/C(=C\F)COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cn1
InChIInChI=1S/C19H27FN4O4S/c1-21-11-14(10-20)13-28-18-5-4-17(12-22-18)29(26,27)24-8-6-15(7-9-24)19(25)23-16-2-3-16/h4-5,10,12,15-16,21H,2-3,6-9,11,13H2,1H3,(H,23,25)/b14-10+
InChIKeyDDJRFKBEVYZGFJ-GXDHUFHOSA-N
MW426.51 g/mol
LogP1.21
Rot. Bonds9

About N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide

N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide (PubChem CID 174190446) has the molecular formula C19H27FN4O4S and a molecular weight of 426.51 g/mol. Its IUPAC name is N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide
PubChem CID174190446
Molecular FormulaC19H27FN4O4S
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC NameN-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide
SMILESCNC/C(=C\F)COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cn1
InChIInChI=1S/C19H27FN4O4S/c1-21-11-14(10-20)13-28-18-5-4-17(12-22-18)29(26,27)24-8-6-15(7-9-24)19(25)23-16-2-3-16/h4-5,10,12,15-16,21H,2-3,6-9,11,13H2,1H3,(H,23,25)/b14-10+
InChIKeyDDJRFKBEVYZGFJ-GXDHUFHOSA-N
XLogP1.21
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-2-[[5-[4-[1-(dimethylamino)ethenyl]piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]-3-fluoro-N-methylprop-2-en-1-amine
CID 170219565
1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-N-methylpiperidine-4-carboxamide
CID 153082382
1-[[6-[(2Z)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 163448208
methyl 1-[[6-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxylate
CID 166843323
[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-(azetidin-1-yl)methanone
CID 162482233
2-[1-[[6-[3-fluoro-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
CID 163719884
2-[1-[[6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid
CID 156769145
1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-4-methyl-N-(oxan-4-yl)piperidine-4-carboxamide
CID 149335348
tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate
CID 166843346
1-[1-[[6-[(2Z)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 163448210
2-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2-[1-[[6-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 163810309
(1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162482212

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide (CID 174190446) is N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide is CNC/C(=C\F)COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cn1.
What is the InChIKey of N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is DDJRFKBEVYZGFJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H27FN4O4S/c1-21-11-14(10-20)13-28-18-5-4-17(12-22-18)29(26,27)24-8-6-15(7-9-24)19(25)23-16-2-3-16/h4-5,10,12,15-16,21H,2-3,6-9,11,13H2,1H3,(H,23,25)/b14-10+.
What are the key properties of N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide?
N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 174190446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).