[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone

C25H25F2N9O2 — CID 156640422

About [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone

[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone (PubChem CID 156640422) has the molecular formula C25H25F2N9O2 and a molecular weight of 521.53 g/mol. Its IUPAC name is [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone
• PubChem CID: 156640422
• Molecular Formula: C25H25F2N9O2
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.21
• IUPAC Name: [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone
• SMILES: O=C(c1cc(-c2nc3c(o2)CCNC3)ccn1)N1CCN(C(c2ccccc2)c2nnn(C(F)F)n2)CC1
• InChI: InChI=1S/C25H25F2N9O2/c26-25(27)36-32-22(31-33-36)21(16-4-2-1-3-5-16)34-10-12-35(13-11-34)24(37)18-14-17(6-9-29-18)23-30-19-15-28-8-7-20(19)38-23/h1-6,9,14,21,25,28H,7-8,10-13,15H2
• InChIKey: MSDXCGHDLAZBSU-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone?

The IUPAC name of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone (CID 156640422) is [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone.

What is the SMILES notation for [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone?

The canonical SMILES for [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone is O=C(c1cc(-c2nc3c(o2)CCNC3)ccn1)N1CCN(C(c2ccccc2)c2nnn(C(F)F)n2)CC1.

What is the InChIKey of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone?

The InChIKey is MSDXCGHDLAZBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N9O2/c26-25(27)36-32-22(31-33-36)21(16-4-2-1-3-5-16)34-10-12-35(13-11-34)24(37)18-14-17(6-9-29-18)23-30-19-15-28-8-7-20(19)38-23/h1-6,9,14,21,25,28H,7-8,10-13,15H2.

What are the key properties of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone?

[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone has a molecular weight of 521.53 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 156640422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).