[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone

C20H21F2N5O2 — CID 146251438

IUPAC[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone
SMILESC=NCc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C20H21F2N5O2/c1-23-11-17-12-24-20(29-17)26-6-3-13(4-7-26)19(28)27-18(2-5-25-27)14-8-15(21)10-16(22)9-14/h5,8-10,12-13,18H,1-4,6-7,11H2/t18-/m0/s1
InChIKeyOTGQBEZZPGNCFQ-SFHVURJKSA-N
MW401.42 g/mol
LogP3.33
Rot. Bonds5

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone (PubChem CID 146251438) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone
PubChem CID146251438
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone
SMILESC=NCc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C20H21F2N5O2/c1-23-11-17-12-24-20(29-17)26-6-3-13(4-7-26)19(28)27-18(2-5-25-27)14-8-15(21)10-16(22)9-14/h5,8-10,12-13,18H,1-4,6-7,11H2/t18-/m0/s1
InChIKeyOTGQBEZZPGNCFQ-SFHVURJKSA-N
XLogP3.33
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone (CID 146251438) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone is C=NCc1cnc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)o1.
What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone?
The InChIKey is OTGQBEZZPGNCFQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-23-11-17-12-24-20(29-17)26-6-3-13(4-7-26)19(28)27-18(2-5-25-27)14-8-15(21)10-16(22)9-14/h5,8-10,12-13,18H,1-4,6-7,11H2/t18-/m0/s1.
What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone?
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone has a molecular weight of 401.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-[5-[(methylideneamino)methyl]-1,3-oxazol-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 146251438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).