[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone

C25H31F2N5O — CID 44622418

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1
InChIInChI=1S/C25H31F2N5O/c26-21-2-1-19-16-32(17-20(19)14-21)22-4-9-31(10-5-22)24(33)25(27)6-11-30(12-7-25)15-18-3-8-29-23(28)13-18/h1-3,8,13-14,22H,4-7,9-12,15-17H2,(H2,28,29)
InChIKeyMLBBOYBRPZGZGW-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.11
Rot. Bonds4

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone (PubChem CID 44622418) has the molecular formula C25H31F2N5O and a molecular weight of 455.55 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone
PubChem CID44622418
Molecular FormulaC25H31F2N5O
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1
InChIInChI=1S/C25H31F2N5O/c26-21-2-1-19-16-32(17-20(19)14-21)22-4-9-31(10-5-22)24(33)25(27)6-11-30(12-7-25)15-18-3-8-29-23(28)13-18/h1-3,8,13-14,22H,4-7,9-12,15-17H2,(H2,28,29)
InChIKeyMLBBOYBRPZGZGW-UHFFFAOYSA-N
XLogP3.11
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone (CID 44622418) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone is Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone?
The InChIKey is MLBBOYBRPZGZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O/c26-21-2-1-19-16-32(17-20(19)14-21)22-4-9-31(10-5-22)24(33)25(27)6-11-30(12-7-25)15-18-3-8-29-23(28)13-18/h1-3,8,13-14,22H,4-7,9-12,15-17H2,(H2,28,29).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone has a molecular weight of 455.55 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 44622418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).