(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine

C19H17F3N6 — CID 155619708

IUPAC(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CC[C@H](F)[C@H](N)C3)nc3c(F)cc(F)cc32)nc1
InChIInChI=1S/C19H17F3N6/c1-24-12-2-3-13(25-8-12)9-28-17-7-11(20)6-15(22)18(17)26-19(28)27-5-4-14(21)16(23)10-27/h2-3,6-8,14,16H,4-5,9-10,23H2/t14-,16+/m0/s1
InChIKeyUIMLQQJRLMVSSX-GOEBONIOSA-N
MW386.38 g/mol
LogP3.18
Rot. Bonds3

About (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine

(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 155619708) has the molecular formula C19H17F3N6 and a molecular weight of 386.38 g/mol. Its IUPAC name is (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID155619708
Molecular FormulaC19H17F3N6
Molecular Weight386.38 g/mol
Exact Mass386.15
IUPAC Name(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CC[C@H](F)[C@H](N)C3)nc3c(F)cc(F)cc32)nc1
InChIInChI=1S/C19H17F3N6/c1-24-12-2-3-13(25-8-12)9-28-17-7-11(20)6-15(22)18(17)26-19(28)27-5-4-14(21)16(23)10-27/h2-3,6-8,14,16H,4-5,9-10,23H2/t14-,16+/m0/s1
InChIKeyUIMLQQJRLMVSSX-GOEBONIOSA-N
XLogP3.18
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619577
(3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619704
(3R,4R)-4-fluoro-1-[6-isocyano-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619544
(3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485596
(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine
CID 155619648
1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561705
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 162390756
(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619739
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-chloro-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 155143040
(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 158151673
(3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine
CID 155619645
(3R,4R)-4-fluoro-1-[3-[(4-isocyanophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]piperidin-3-amine
CID 155619690

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 155619708) is (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is [C-]#[N+]c1ccc(Cn2c(N3CC[C@H](F)[C@H](N)C3)nc3c(F)cc(F)cc32)nc1.
What is the InChIKey of (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is UIMLQQJRLMVSSX-GOEBONIOSA-N. The full InChI is InChI=1S/C19H17F3N6/c1-24-12-2-3-13(25-8-12)9-28-17-7-11(20)6-15(22)18(17)26-19(28)27-5-4-14(21)16(23)10-27/h2-3,6-8,14,16H,4-5,9-10,23H2/t14-,16+/m0/s1.
What are the key properties of (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 386.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 155619708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).