(2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone

C25H23ClFN3O2 — CID 166683283

IUPAC(2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone
SMILESCO/C=C\c1cc(C(=O)c2ccccc2Cl)ccc1N1CCC(Nc2ccc(F)cn2)C1
InChIInChI=1S/C25H23ClFN3O2/c1-32-13-11-17-14-18(25(31)21-4-2-3-5-22(21)26)6-8-23(17)30-12-10-20(16-30)29-24-9-7-19(27)15-28-24/h2-9,11,13-15,20H,10,12,16H2,1H3,(H,28,29)/b13-11-
InChIKeyMEZDNVDOTOXUGF-QBFSEMIESA-N
MW451.93 g/mol
LogP5.41
Rot. Bonds7

About (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone

(2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone (PubChem CID 166683283) has the molecular formula C25H23ClFN3O2 and a molecular weight of 451.93 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone
PubChem CID166683283
Molecular FormulaC25H23ClFN3O2
Molecular Weight451.93 g/mol
Exact Mass451.15
IUPAC Name(2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone
SMILESCO/C=C\c1cc(C(=O)c2ccccc2Cl)ccc1N1CCC(Nc2ccc(F)cn2)C1
InChIInChI=1S/C25H23ClFN3O2/c1-32-13-11-17-14-18(25(31)21-4-2-3-5-22(21)26)6-8-23(17)30-12-10-20(16-30)29-24-9-7-19(27)15-28-24/h2-9,11,13-15,20H,10,12,16H2,1H3,(H,28,29)/b13-11-
InChIKeyMEZDNVDOTOXUGF-QBFSEMIESA-N
XLogP5.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-chlorobenzoyl)-2-[(3S)-3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]phenyl]acetaldehyde
CID 166004297
[4-[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-ethylphenyl]-(2-ethylphenyl)methanone
CID 156814469
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-methoxy-3-[(Z)-2-methoxyethenyl]-N-methylbenzamide
CID 156814821
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide
CID 170313369
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde
CID 156815130
CID 167669175
CID 167669175
6-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-N-propylpyridine-3-carboxamide
CID 133438886
N-cyclopropyl-5-fluoropyridin-2-amine
CID 61313330
6-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-N-propylpyridine-3-carboxamide
CID 133411794
3-chloro-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 115300934
6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133357122
3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962447

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone (CID 166683283) is (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone is CO/C=C\c1cc(C(=O)c2ccccc2Cl)ccc1N1CCC(Nc2ccc(F)cn2)C1.
What is the InChIKey of (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone?
The InChIKey is MEZDNVDOTOXUGF-QBFSEMIESA-N. The full InChI is InChI=1S/C25H23ClFN3O2/c1-32-13-11-17-14-18(25(31)21-4-2-3-5-22(21)26)6-8-23(17)30-12-10-20(16-30)29-24-9-7-19(27)15-28-24/h2-9,11,13-15,20H,10,12,16H2,1H3,(H,28,29)/b13-11-.
What are the key properties of (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone?
(2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone has a molecular weight of 451.93 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone is sourced from PubChem (CID 166683283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).