(3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone

C28H35F2N7O2 — CID 24849975

IUPAC(3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2ccc(N3CCN(C4CCN(C(=O)c5ccc(F)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C28H35F2N7O2/c1-4-20-17-36(25-9-8-24(32-18(25)3)26-33-34-28(39-26)31-5-2)14-15-37(20)21-10-12-35(13-11-21)27(38)19-6-7-22(29)23(30)16-19/h6-9,16,20-21H,4-5,10-15,17H2,1-3H3,(H,31,34)/t20-/m0/s1
InChIKeyMDWDSYHTDHJLDY-FQEVSTJZSA-N
MW539.63 g/mol
LogP4.36
Rot. Bonds7

About (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone

(3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24849975) has the molecular formula C28H35F2N7O2 and a molecular weight of 539.63 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24849975
Molecular FormulaC28H35F2N7O2
Molecular Weight539.63 g/mol
Exact Mass539.28
IUPAC Name(3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCNc1nnc(-c2ccc(N3CCN(C4CCN(C(=O)c5ccc(F)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C28H35F2N7O2/c1-4-20-17-36(25-9-8-24(32-18(25)3)26-33-34-28(39-26)31-5-2)14-15-37(20)21-10-12-35(13-11-21)27(38)19-6-7-22(29)23(30)16-19/h6-9,16,20-21H,4-5,10-15,17H2,1-3H3,(H,31,34)/t20-/m0/s1
InChIKeyMDWDSYHTDHJLDY-FQEVSTJZSA-N
XLogP4.36
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 24849975) is (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2ccc(N3CCN(C4CCN(C(=O)c5ccc(F)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is MDWDSYHTDHJLDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35F2N7O2/c1-4-20-17-36(25-9-8-24(32-18(25)3)26-33-34-28(39-26)31-5-2)14-15-37(20)21-10-12-35(13-11-21)27(38)19-6-7-22(29)23(30)16-19/h6-9,16,20-21H,4-5,10-15,17H2,1-3H3,(H,31,34)/t20-/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 539.63 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24849975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).