(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

C24H29ClN4O5S — CID 87638572

IUPAC(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](Nc3ncc(/C=C/C(=O)NOC4CCCCO4)cc3Cl)C2)cc1
InChIInChI=1S/C24H29ClN4O5S/c1-17-5-8-20(9-6-17)35(31,32)29-12-11-19(16-29)27-24-21(25)14-18(15-26-24)7-10-22(30)28-34-23-4-2-3-13-33-23/h5-10,14-15,19,23H,2-4,11-13,16H2,1H3,(H,26,27)(H,28,30)/b10-7+/t19-,23?/m1/s1
InChIKeyOXWISHJWUHRHEP-IXTBZDHFSA-N
MW521.04 g/mol
LogP3.51
Rot. Bonds8

About (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87638572) has the molecular formula C24H29ClN4O5S and a molecular weight of 521.04 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87638572
Molecular FormulaC24H29ClN4O5S
Molecular Weight521.04 g/mol
Exact Mass520.15
IUPAC Name(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](Nc3ncc(/C=C/C(=O)NOC4CCCCO4)cc3Cl)C2)cc1
InChIInChI=1S/C24H29ClN4O5S/c1-17-5-8-20(9-6-17)35(31,32)29-12-11-19(16-29)27-24-21(25)14-18(15-26-24)7-10-22(30)28-34-23-4-2-3-13-33-23/h5-10,14-15,19,23H,2-4,11-13,16H2,1H3,(H,26,27)(H,28,30)/b10-7+/t19-,23?/m1/s1
InChIKeyOXWISHJWUHRHEP-IXTBZDHFSA-N
XLogP3.51
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87740536
3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173149553
3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68964813
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-[[(1S,2R)-2-phenylcyclopropyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87637094
(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636745
ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 90694133
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
3-[5-fluoro-6-[[(3R)-1-oct-2-ynylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91362236
N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide
CID 90802050
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125197

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87638572) is (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is Cc1ccc(S(=O)(=O)N2CC[C@@H](Nc3ncc(/C=C/C(=O)NOC4CCCCO4)cc3Cl)C2)cc1.
What is the InChIKey of (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is OXWISHJWUHRHEP-IXTBZDHFSA-N. The full InChI is InChI=1S/C24H29ClN4O5S/c1-17-5-8-20(9-6-17)35(31,32)29-12-11-19(16-29)27-24-21(25)14-18(15-26-24)7-10-22(30)28-34-23-4-2-3-13-33-23/h5-10,14-15,19,23H,2-4,11-13,16H2,1H3,(H,26,27)(H,28,30)/b10-7+/t19-,23?/m1/s1.
What are the key properties of (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 521.04 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87638572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).