[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid

C25H29FN4O5 — CID 173125053

IUPAC[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
SMILESO=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(Cc3ccccc3F)C2)nc1)NOC1CCCCO1
InChIInChI=1S/C25H29FN4O5/c26-21-6-2-1-5-19(21)16-29-13-12-20(17-29)30(25(32)33)22-10-8-18(15-27-22)9-11-23(31)28-35-24-7-3-4-14-34-24/h1-2,5-6,8-11,15,20,24H,3-4,7,12-14,16-17H2,(H,28,31)(H,32,33)/t20-,24?/m1/s1
InChIKeyKCQNYAUWRTWGJP-CGHJUBPDSA-N
MW484.53 g/mol
LogP3.57
Rot. Bonds8

About [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid

[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid (PubChem CID 173125053) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
PubChem CID173125053
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
SMILESO=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(Cc3ccccc3F)C2)nc1)NOC1CCCCO1
InChIInChI=1S/C25H29FN4O5/c26-21-6-2-1-5-19(21)16-29-13-12-20(17-29)30(25(32)33)22-10-8-18(15-27-22)9-11-23(31)28-35-24-7-3-4-14-34-24/h1-2,5-6,8-11,15,20,24H,3-4,7,12-14,16-17H2,(H,28,31)(H,32,33)/t20-,24?/m1/s1
InChIKeyKCQNYAUWRTWGJP-CGHJUBPDSA-N
XLogP3.57
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 173125221
[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
CID 90914348
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
tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate
CID 86603833
tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
CID 90929428
tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
CID 140500643
(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636745
tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate
CID 87635911
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963272
[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]carbamic acid
CID 173162300
tert-butyl N-[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]-N-[6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate
CID 91508363
(E)-3-[6-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965022

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid?
The IUPAC name of [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid (CID 173125053) is [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid is O=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(Cc3ccccc3F)C2)nc1)NOC1CCCCO1.
What is the InChIKey of [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid?
The InChIKey is KCQNYAUWRTWGJP-CGHJUBPDSA-N. The full InChI is InChI=1S/C25H29FN4O5/c26-21-6-2-1-5-19(21)16-29-13-12-20(17-29)30(25(32)33)22-10-8-18(15-27-22)9-11-23(31)28-35-24-7-3-4-14-34-24/h1-2,5-6,8-11,15,20,24H,3-4,7,12-14,16-17H2,(H,28,31)(H,32,33)/t20-,24?/m1/s1.
What are the key properties of [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid?
[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid has a molecular weight of 484.53 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 173125053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).