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

C18H16F3N7 — CID 155619577

IUPAC(3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILES[C-]#[N+]c1cnc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3c(F)cc(F)cc32)cn1
InChIInChI=1S/C18H16F3N7/c1-23-16-7-24-11(6-25-16)8-28-15-5-10(19)4-13(21)17(15)26-18(28)27-3-2-12(20)14(22)9-27/h4-7,12,14H,2-3,8-9,22H2/t12-,14-/m1/s1
InChIKeyHLCIGYWDGKMGSQ-TZMCWYRMSA-N
MW387.37 g/mol
LogP2.58
Rot. Bonds3

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

(3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 155619577) has the molecular formula C18H16F3N7 and a molecular weight of 387.37 g/mol. Its IUPAC name is (3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID155619577
Molecular FormulaC18H16F3N7
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC Name(3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILES[C-]#[N+]c1cnc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3c(F)cc(F)cc32)cn1
InChIInChI=1S/C18H16F3N7/c1-23-16-7-24-11(6-25-16)8-28-15-5-10(19)4-13(21)17(15)26-18(28)27-3-2-12(20)14(22)9-27/h4-7,12,14H,2-3,8-9,22H2/t12-,14-/m1/s1
InChIKeyHLCIGYWDGKMGSQ-TZMCWYRMSA-N
XLogP2.58
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485596
1-[4,6-difluoro-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561705
(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,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,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
(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 158151673
1-[1-[(2,4-difluorophenyl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485497
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-6-methylbenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619701

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 155619577) is (3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is [C-]#[N+]c1cnc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3c(F)cc(F)cc32)cn1.
What is the InChIKey of (3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is HLCIGYWDGKMGSQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H16F3N7/c1-23-16-7-24-11(6-25-16)8-28-15-5-10(19)4-13(21)17(15)26-18(28)27-3-2-12(20)14(22)9-27/h4-7,12,14H,2-3,8-9,22H2/t12-,14-/m1/s1.
What are the key properties of (3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 387.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4,6-difluoro-1-[(5-isocyanopyrazin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 155619577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).