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

C26H35FN6O — CID 44622342

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCNc5ccccc5C4)CC3)CC2)ccn1
InChIInChI=1S/C26H35FN6O/c27-26(8-14-31(15-9-26)18-20-5-10-30-24(28)17-20)25(34)32-12-6-22(7-13-32)33-16-11-29-23-4-2-1-3-21(23)19-33/h1-5,10,17,22,29H,6-9,11-16,18-19H2,(H2,28,30)
InChIKeyNVORSIAIADQRIC-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.89
Rot. Bonds4

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

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone (PubChem CID 44622342) has the molecular formula C26H35FN6O and a molecular weight of 466.61 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone
PubChem CID44622342
Molecular FormulaC26H35FN6O
Molecular Weight466.61 g/mol
Exact Mass466.29
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCNc5ccccc5C4)CC3)CC2)ccn1
InChIInChI=1S/C26H35FN6O/c27-26(8-14-31(15-9-26)18-20-5-10-30-24(28)17-20)25(34)32-12-6-22(7-13-32)33-16-11-29-23-4-2-1-3-21(23)19-33/h1-5,10,17,22,29H,6-9,11-16,18-19H2,(H2,28,30)
InChIKeyNVORSIAIADQRIC-UHFFFAOYSA-N
XLogP2.89
TPSA77.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone (CID 44622342) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone is Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCNc5ccccc5C4)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone?
The InChIKey is NVORSIAIADQRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O/c27-26(8-14-31(15-9-26)18-20-5-10-30-24(28)17-20)25(34)32-12-6-22(7-13-32)33-16-11-29-23-4-2-1-3-21(23)19-33/h1-5,10,17,22,29H,6-9,11-16,18-19H2,(H2,28,30).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone has a molecular weight of 466.61 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 44622342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).