[2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine

C20H26FN5 — CID 165139008

IUPAC[2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine
SMILESC=C(N[C@@H](c1ccccc1)c1ccc(C(N)N)c(F)n1)C1CCCN1C
InChIInChI=1S/C20H26FN5/c1-13(17-9-6-12-26(17)2)24-18(14-7-4-3-5-8-14)16-11-10-15(20(22)23)19(21)25-16/h3-5,7-8,10-11,17-18,20,24H,1,6,9,12,22-23H2,2H3/t17?,18-/m0/s1
InChIKeyUNBHUORBWMZMFP-ZVAWYAOSSA-N
MW355.46 g/mol
LogP2.42
Rot. Bonds6

About [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine

[2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine (PubChem CID 165139008) has the molecular formula C20H26FN5 and a molecular weight of 355.46 g/mol. Its IUPAC name is [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine.

Molecular Properties

Compound Name[2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine
PubChem CID165139008
Molecular FormulaC20H26FN5
Molecular Weight355.46 g/mol
Exact Mass355.22
IUPAC Name[2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine
SMILESC=C(N[C@@H](c1ccccc1)c1ccc(C(N)N)c(F)n1)C1CCCN1C
InChIInChI=1S/C20H26FN5/c1-13(17-9-6-12-26(17)2)24-18(14-7-4-3-5-8-14)16-11-10-15(20(22)23)19(21)25-16/h3-5,7-8,10-11,17-18,20,24H,1,6,9,12,22-23H2,2H3/t17?,18-/m0/s1
InChIKeyUNBHUORBWMZMFP-ZVAWYAOSSA-N
XLogP2.42
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine
CID 165139370
1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine
CID 171097257
(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine
CID 171097602
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole
CID 165138389
4-[(3-fluoro-4-propan-2-ylphenyl)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]methyl]pyridin-2-amine;(1Z)-2-hydrazinylpenta-1,4-dien-1-amine
CID 165140376
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
1-(5-cyclopropyl-6-fluoro-2-pyridinyl)-N-methyl-1-phenylmethanamine
CID 171097149
(2S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3-ethyl-5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140787
(2S,4R)-N-[(S)-[5-(1-aminoethyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
CID 171097558
1-[2-[amino-[(Z)-2-(propan-2-ylamino)ethenyl]amino]acetyl]-N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 171097572
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
[(1S,2S)-2-[(2S)-1-methylpyrrolidine-2-carbonyl]oxy-1,2-diphenylethyl] (2S)-1-methylpyrrolidine-2-carboxylate
CID 25157488

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine?
The IUPAC name of [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine (CID 165139008) is [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine.
What is the SMILES notation for [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine?
The canonical SMILES for [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine is C=C(N[C@@H](c1ccccc1)c1ccc(C(N)N)c(F)n1)C1CCCN1C.
What is the InChIKey of [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine?
The InChIKey is UNBHUORBWMZMFP-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H26FN5/c1-13(17-9-6-12-26(17)2)24-18(14-7-4-3-5-8-14)16-11-10-15(20(22)23)19(21)25-16/h3-5,7-8,10-11,17-18,20,24H,1,6,9,12,22-23H2,2H3/t17?,18-/m0/s1.
What are the key properties of [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine?
[2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine has a molecular weight of 355.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine is sourced from PubChem (CID 165139008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).