methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate

C23H24FN3O2 — CID 67158445

IUPACmethyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc([C@@H]2CCCN2CCc2cnn3ccccc23)c(F)c1
InChIInChI=1S/C23H24FN3O2/c1-29-23(28)10-8-17-7-9-19(20(24)15-17)22-6-4-12-26(22)14-11-18-16-25-27-13-3-2-5-21(18)27/h2-3,5,7-10,13,15-16,22H,4,6,11-12,14H2,1H3/b10-8+/t22-/m0/s1
InChIKeyDUCIRLDPPAQFDE-RCHCNPRSSA-N
MW393.46 g/mol
LogP4.04
Rot. Bonds6

About methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate

methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 67158445) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate
PubChem CID67158445
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Namemethyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc([C@@H]2CCCN2CCc2cnn3ccccc23)c(F)c1
InChIInChI=1S/C23H24FN3O2/c1-29-23(28)10-8-17-7-9-19(20(24)15-17)22-6-4-12-26(22)14-11-18-16-25-27-13-3-2-5-21(18)27/h2-3,5,7-10,13,15-16,22H,4,6,11-12,14H2,1H3/b10-8+/t22-/m0/s1
InChIKeyDUCIRLDPPAQFDE-RCHCNPRSSA-N
XLogP4.04
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 67158445) is methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc([C@@H]2CCCN2CCc2cnn3ccccc23)c(F)c1.
What is the InChIKey of methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate?
The InChIKey is DUCIRLDPPAQFDE-RCHCNPRSSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-29-23(28)10-8-17-7-9-19(20(24)15-17)22-6-4-12-26(22)14-11-18-16-25-27-13-3-2-5-21(18)27/h2-3,5,7-10,13,15-16,22H,4,6,11-12,14H2,1H3/b10-8+/t22-/m0/s1.
What are the key properties of methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate?
methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 393.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-fluoro-4-[(2S)-1-(2-pyrazolo[1,5-a]pyridin-3-ylethyl)pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 67158445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).