(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine

C19H20FN7 — CID 158151673

IUPAC(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc2c(c1)nc(N1CC[C@@H](F)C(N)C1)n2Cc1ncc(C)cn1
InChIInChI=1S/C19H20FN7/c1-12-8-23-18(24-9-12)11-27-17-4-3-13(22-2)7-16(17)25-19(27)26-6-5-14(20)15(21)10-26/h3-4,7-9,14-15H,5-6,10-11,21H2,1H3/t14-,15?/m1/s1
InChIKeyFVENPIOFFREVBK-GICMACPYSA-N
MW365.42 g/mol
LogP2.61
Rot. Bonds3

About (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine

(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine (PubChem CID 158151673) has the molecular formula C19H20FN7 and a molecular weight of 365.42 g/mol. Its IUPAC name is (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
PubChem CID158151673
Molecular FormulaC19H20FN7
Molecular Weight365.42 g/mol
Exact Mass365.18
IUPAC Name(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILES[C-]#[N+]c1ccc2c(c1)nc(N1CC[C@@H](F)C(N)C1)n2Cc1ncc(C)cn1
InChIInChI=1S/C19H20FN7/c1-12-8-23-18(24-9-12)11-27-17-4-3-13(22-2)7-16(17)25-19(27)26-6-5-14(20)15(21)10-26/h3-4,7-9,14-15H,5-6,10-11,21H2,1H3/t14-,15?/m1/s1
InChIKeyFVENPIOFFREVBK-GICMACPYSA-N
XLogP2.61
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.61
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,4R)-4-fluoro-1-[5-isocyano-1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619739
(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-[6-isocyano-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619544
2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile
CID 154635639
(3R,4R)-4-fluoro-1-[3-[(4-isocyanophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]piperidin-3-amine
CID 155619690
(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561709
(3R,4S)-1-[4,6-difluoro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619708
(3R,4S)-1-[4,6-dichloro-1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 155619704
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485733
(3R)-4-fluoro-1-[5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 175485741
(3R,4R)-1-[1-[(5-chloro-2-pyridinyl)methyl]-5-fluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 162390756
(3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485596

Frequently Asked Questions

What is the IUPAC name of (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine (CID 158151673) is (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine is [C-]#[N+]c1ccc2c(c1)nc(N1CC[C@@H](F)C(N)C1)n2Cc1ncc(C)cn1.
What is the InChIKey of (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The InChIKey is FVENPIOFFREVBK-GICMACPYSA-N. The full InChI is InChI=1S/C19H20FN7/c1-12-8-23-18(24-9-12)11-27-17-4-3-13(22-2)7-16(17)25-19(27)26-6-5-14(20)15(21)10-26/h3-4,7-9,14-15H,5-6,10-11,21H2,1H3/t14-,15?/m1/s1.
What are the key properties of (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
(4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine has a molecular weight of 365.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-fluoro-1-[5-isocyano-1-[(5-methylpyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 158151673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).