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

C19H16Cl2F2N6 — CID 155619645

IUPAC(3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CCC(F)(F)[C@H](N)C3)nc3c(Cl)cc(Cl)cc32)nc1
InChIInChI=1S/C19H16Cl2F2N6/c1-25-12-2-3-13(26-8-12)9-29-15-7-11(20)6-14(21)17(15)27-18(29)28-5-4-19(22,23)16(24)10-28/h2-3,6-8,16H,4-5,9-10,24H2/t16-/m1/s1
InChIKeyKMKYKYGPNBPDAO-MRXNPFEDSA-N
MW437.28 g/mol
LogP4.51
Rot. Bonds3

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

(3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine (PubChem CID 155619645) has the molecular formula C19H16Cl2F2N6 and a molecular weight of 437.28 g/mol. Its IUPAC name is (3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine
PubChem CID155619645
Molecular FormulaC19H16Cl2F2N6
Molecular Weight437.28 g/mol
Exact Mass436.08
IUPAC Name(3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine
SMILES[C-]#[N+]c1ccc(Cn2c(N3CCC(F)(F)[C@H](N)C3)nc3c(Cl)cc(Cl)cc32)nc1
InChIInChI=1S/C19H16Cl2F2N6/c1-25-12-2-3-13(26-8-12)9-29-15-7-11(20)6-14(21)17(15)27-18(29)28-5-4-19(22,23)16(24)10-28/h2-3,6-8,16H,4-5,9-10,24H2/t16-/m1/s1
InChIKeyKMKYKYGPNBPDAO-MRXNPFEDSA-N
XLogP4.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 54.51
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-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619704
(3R)-4,4-difluoro-1-[5-fluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619596
(3R)-4,4-difluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methylbenzimidazol-2-yl]piperidin-3-amine
CID 159655334
(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619708
5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile
CID 150810009
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile
CID 154635697
(3R,4R)-4-fluoro-1-[6-isocyano-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619544
6-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-5-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154696651
2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile
CID 155143021
(3R,4S)-4-fluoro-1-[1-[(5-isocyano-2-pyridinyl)methyl]-5-methoxybenzimidazol-2-yl]piperidin-3-amine
CID 155619648
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile
CID 154635645
4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile
CID 155143042

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine?
The IUPAC name of (3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine (CID 155619645) is (3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine.
What is the SMILES notation for (3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine?
The canonical SMILES for (3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine is [C-]#[N+]c1ccc(Cn2c(N3CCC(F)(F)[C@H](N)C3)nc3c(Cl)cc(Cl)cc32)nc1.
What is the InChIKey of (3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine?
The InChIKey is KMKYKYGPNBPDAO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16Cl2F2N6/c1-25-12-2-3-13(26-8-12)9-29-15-7-11(20)6-14(21)17(15)27-18(29)28-5-4-19(22,23)16(24)10-28/h2-3,6-8,16H,4-5,9-10,24H2/t16-/m1/s1.
What are the key properties of (3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine?
(3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine has a molecular weight of 437.28 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4,4-difluoropiperidin-3-amine is sourced from PubChem (CID 155619645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).