(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide

C21H24F2N6O — CID 137208704

IUPAC(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCN(Cc2cccnc2F)CC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C21H24F2N6O/c22-15-3-5-17(6-4-15)28-20(24)18(21(25)30)12-27-16-7-10-29(11-8-16)13-14-2-1-9-26-19(14)23/h1-6,9,12,16,27H,7-8,10-11,13H2,(H2,24,28)(H2,25,30)/b18-12+
InChIKeyYRYJLRRLNODJFS-LDADJPATSA-N
MW414.46 g/mol
LogP1.97
Rot. Bonds7

About (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide

(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide (PubChem CID 137208704) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide
PubChem CID137208704
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCN(Cc2cccnc2F)CC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C21H24F2N6O/c22-15-3-5-17(6-4-15)28-20(24)18(21(25)30)12-27-16-7-10-29(11-8-16)13-14-2-1-9-26-19(14)23/h1-6,9,12,16,27H,7-8,10-11,13H2,(H2,24,28)(H2,25,30)/b18-12+
InChIKeyYRYJLRRLNODJFS-LDADJPATSA-N
XLogP1.97
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[(4R)-4-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-3-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208736
1-[(3S,4S)-3-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343922
1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 99838682
1-(4-fluorophenyl)sulfonyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 55859239
1-[[2-(ethylamino)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 55075402
(E)-3-[[4-(aminomethyl)-1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307713
3-[(4-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55145932
[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea;dihydrochloride
CID 174440638
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
1-[(4-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
CID 171690633
N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 51123737
(E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307598

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide (CID 137208704) is (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide is NC(=O)C(=C/NC1CCN(Cc2cccnc2F)CC1)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide?
The InChIKey is YRYJLRRLNODJFS-LDADJPATSA-N. The full InChI is InChI=1S/C21H24F2N6O/c22-15-3-5-17(6-4-15)28-20(24)18(21(25)30)12-27-16-7-10-29(11-8-16)13-14-2-1-9-26-19(14)23/h1-6,9,12,16,27H,7-8,10-11,13H2,(H2,24,28)(H2,25,30)/b18-12+.
What are the key properties of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide?
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide has a molecular weight of 414.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide is sourced from PubChem (CID 137208704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).