(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

C25H31FN4O3 — CID 87636745

IUPAC(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@@H]2CCN(CCc3ccccc3)C2)c(F)c1)NOC1CCCCO1
InChIInChI=1S/C25H31FN4O3/c26-22-16-20(9-10-23(31)29-33-24-8-4-5-15-32-24)17-27-25(22)28-21-12-14-30(18-21)13-11-19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,21,24H,4-5,8,11-15,18H2,(H,27,28)(H,29,31)/b10-9+/t21-,24?/m1/s1
InChIKeyQKHWCKNAHHVBDF-PVCNZBHCSA-N
MW454.55 g/mol
LogP3.54
Rot. Bonds9

About (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87636745) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87636745
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(N[C@@H]2CCN(CCc3ccccc3)C2)c(F)c1)NOC1CCCCO1
InChIInChI=1S/C25H31FN4O3/c26-22-16-20(9-10-23(31)29-33-24-8-4-5-15-32-24)17-27-25(22)28-21-12-14-30(18-21)13-11-19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,21,24H,4-5,8,11-15,18H2,(H,27,28)(H,29,31)/b10-9+/t21-,24?/m1/s1
InChIKeyQKHWCKNAHHVBDF-PVCNZBHCSA-N
XLogP3.54
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.54
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

3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91362236
3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 90726235
(E)-3-[5-chloro-6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636579
(E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87638015
(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87637718
[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
CID 173125053
3-[6-[[(3R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91041578
(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87638572
(E)-3-[6-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-5-fluoro-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87637032
(E)-3-[5-chloro-6-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87637094
(E)-3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636466
3-[5-fluoro-6-[[(3R)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960457

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87636745) is (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1cnc(N[C@@H]2CCN(CCc3ccccc3)C2)c(F)c1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is QKHWCKNAHHVBDF-PVCNZBHCSA-N. The full InChI is InChI=1S/C25H31FN4O3/c26-22-16-20(9-10-23(31)29-33-24-8-4-5-15-32-24)17-27-25(22)28-21-12-14-30(18-21)13-11-19-6-2-1-3-7-19/h1-3,6-7,9-10,16-17,21,24H,4-5,8,11-15,18H2,(H,27,28)(H,29,31)/b10-9+/t21-,24?/m1/s1.
What are the key properties of (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 454.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87636745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).