2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C27H33FN6O — CID 44603096

IUPAC2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIInChI=1S/C27H33FN6O/c28-27(7-13-32(14-8-27)18-21-3-9-31-25(30)16-21)26(35)33-11-5-24(6-12-33)34-10-4-22-2-1-20(17-29)15-23(22)19-34/h1-3,9,15-16,24H,4-8,10-14,18-19H2,(H2,30,31)
InChIKeyWAEWFNQGFKVNEU-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.89
Rot. Bonds4

About 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile

2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 44603096) has the molecular formula C27H33FN6O and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID44603096
Molecular FormulaC27H33FN6O
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC Name2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIInChI=1S/C27H33FN6O/c28-27(7-13-32(14-8-27)18-21-3-9-31-25(30)16-21)26(35)33-11-5-24(6-12-33)34-10-4-22-2-1-20(17-29)15-23(22)19-34/h1-3,9,15-16,24H,4-8,10-14,18-19H2,(H2,30,31)
InChIKeyWAEWFNQGFKVNEU-UHFFFAOYSA-N
XLogP2.89
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 44603096) is 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile is N#Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2.
What is the InChIKey of 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is WAEWFNQGFKVNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O/c28-27(7-13-32(14-8-27)18-21-3-9-31-25(30)16-21)26(35)33-11-5-24(6-12-33)34-10-4-22-2-1-20(17-29)15-23(22)19-34/h1-3,9,15-16,24H,4-8,10-14,18-19H2,(H2,30,31).
What are the key properties of 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 476.60 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 44603096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).