3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide

C24H30FN5O4 — CID 91317550

IUPAC3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCOc1ccc(F)cc1CN1CC[C@@H](Nc2cnc(C=CC(=O)NOC3CCCCO3)cn2)C1
InChIInChI=1S/C24H30FN5O4/c1-32-21-7-5-18(25)12-17(21)15-30-10-9-20(16-30)28-22-14-26-19(13-27-22)6-8-23(31)29-34-24-4-2-3-11-33-24/h5-8,12-14,20,24H,2-4,9-11,15-16H2,1H3,(H,27,28)(H,29,31)/t20-,24?/m1/s1
InChIKeyYKRZAPJTFOAERK-CGHJUBPDSA-N
MW471.53 g/mol
LogP2.90
Rot. Bonds9

About 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide

3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 91317550) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID91317550
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC Name3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCOc1ccc(F)cc1CN1CC[C@@H](Nc2cnc(C=CC(=O)NOC3CCCCO3)cn2)C1
InChIInChI=1S/C24H30FN5O4/c1-32-21-7-5-18(25)12-17(21)15-30-10-9-20(16-30)28-22-14-26-19(13-27-22)6-8-23(31)29-34-24-4-2-3-11-33-24/h5-8,12-14,20,24H,2-4,9-11,15-16H2,1H3,(H,27,28)(H,29,31)/t20-,24?/m1/s1
InChIKeyYKRZAPJTFOAERK-CGHJUBPDSA-N
XLogP2.90
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86603808
(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87637718
(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87716559
(E)-3-[5-[[(3R)-1-(2-cyclohexylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87280616
(2R)-N-cyclopentyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propanamide
CID 90839485
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471
tert-butyl N-[(3R)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
CID 91547921
(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636745
3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91402154
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68962577
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide
CID 59242176

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 91317550) is 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide is COc1ccc(F)cc1CN1CC[C@@H](Nc2cnc(C=CC(=O)NOC3CCCCO3)cn2)C1.
What is the InChIKey of 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is YKRZAPJTFOAERK-CGHJUBPDSA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-32-21-7-5-18(25)12-17(21)15-30-10-9-20(16-30)28-22-14-26-19(13-27-22)6-8-23(31)29-34-24-4-2-3-11-33-24/h5-8,12-14,20,24H,2-4,9-11,15-16H2,1H3,(H,27,28)(H,29,31)/t20-,24?/m1/s1.
What are the key properties of 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 471.53 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 91317550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).