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

C19H17Cl2FN6 — CID 155619704

IUPAC(3R,4S)-1-[4,6-dichloro-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(Cl)cc(Cl)cc32)nc1
InChIInChI=1S/C19H17Cl2FN6/c1-24-12-2-3-13(25-8-12)9-28-17-7-11(20)6-14(21)18(17)26-19(28)27-5-4-15(22)16(23)10-27/h2-3,6-8,15-16H,4-5,9-10,23H2/t15-,16+/m0/s1
InChIKeyLVPLEVOUEJLIFI-JKSUJKDBSA-N
MW419.29 g/mol
LogP4.21
Rot. Bonds3

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

(3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 155619704) has the molecular formula C19H17Cl2FN6 and a molecular weight of 419.29 g/mol. Its IUPAC name is (3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID155619704
Molecular FormulaC19H17Cl2FN6
Molecular Weight419.29 g/mol
Exact Mass418.09
IUPAC Name(3R,4S)-1-[4,6-dichloro-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(Cl)cc(Cl)cc32)nc1
InChIInChI=1S/C19H17Cl2FN6/c1-24-12-2-3-13(25-8-12)9-28-17-7-11(20)6-14(21)18(17)26-19(28)27-5-4-15(22)16(23)10-27/h2-3,6-8,15-16H,4-5,9-10,23H2/t15-,16+/m0/s1
InChIKeyLVPLEVOUEJLIFI-JKSUJKDBSA-N
XLogP4.21
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.21
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,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619708
(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-[6-isocyano-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619544
(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine
CID 155619648
(3R,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619739
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 162390756
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
(3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619577
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-6-methylbenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619701
(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-[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]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154635700

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 155619704) is (3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R,4S)-1-[4,6-dichloro-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(Cl)cc(Cl)cc32)nc1.
What is the InChIKey of (3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is LVPLEVOUEJLIFI-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17Cl2FN6/c1-24-12-2-3-13(25-8-12)9-28-17-7-11(20)6-14(21)18(17)26-19(28)27-5-4-15(22)16(23)10-27/h2-3,6-8,15-16H,4-5,9-10,23H2/t15-,16+/m0/s1.
What are the key properties of (3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 419.29 g/mol, XLogP of 4.21, 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-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 155619704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).