(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine

C20H21FN6O — CID 155619648

IUPAC(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CC[C@H](F)[C@H](N)C3)nc3cc(OC)ccc32)nc1
InChIInChI=1S/C20H21FN6O/c1-23-13-3-4-14(24-10-13)11-27-19-6-5-15(28-2)9-18(19)25-20(27)26-8-7-16(21)17(22)12-26/h3-6,9-10,16-17H,7-8,11-12,22H2,2H3/t16-,17+/m0/s1
InChIKeyHIDALEUZCQKJEO-DLBZAZTESA-N
MW380.43 g/mol
LogP2.91
Rot. Bonds4

About (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine

(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine (PubChem CID 155619648) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine
PubChem CID155619648
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CC[C@H](F)[C@H](N)C3)nc3cc(OC)ccc32)nc1
InChIInChI=1S/C20H21FN6O/c1-23-13-3-4-14(24-10-13)11-27-19-6-5-15(28-2)9-18(19)25-20(27)26-8-7-16(21)17(22)12-26/h3-6,9-10,16-17H,7-8,11-12,22H2,2H3/t16-,17+/m0/s1
InChIKeyHIDALEUZCQKJEO-DLBZAZTESA-N
XLogP2.91
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-4-fluoro-1-[6-isocyano-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619544
(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 158151673
(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619739
(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619708
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 162390756
2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile
CID 154635639
(3R)-4,4-difluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methylbenzimidazol-2-yl]piperidin-3-amine
CID 159655334
(3R)-4,4-difluoro-1-[5-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619596
(3R,4R)-4-fluoro-1-[3-[(4-isocyanophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]piperidin-3-amine
CID 155619690
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 138562492
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154635700
(3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619577

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine (CID 155619648) is (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine is [C-]#[N+]c1ccc(Cn2c(N3CC[C@H](F)[C@H](N)C3)nc3cc(OC)ccc32)nc1.
What is the InChIKey of (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine?
The InChIKey is HIDALEUZCQKJEO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H21FN6O/c1-23-13-3-4-14(24-10-13)11-27-19-6-5-15(28-2)9-18(19)25-20(27)26-8-7-16(21)17(22)12-26/h3-6,9-10,16-17H,7-8,11-12,22H2,2H3/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine?
(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine has a molecular weight of 380.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 155619648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).