[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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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).