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

C25H29ClN4O4 — CID 87638015

IUPAC(E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1cccc(C(=O)N2CC[C@@H](Nc3ncc(/C=C/C(=O)NOC4CCCCO4)cc3Cl)C2)c1
InChIInChI=1S/C25H29ClN4O4/c1-17-5-4-6-19(13-17)25(32)30-11-10-20(16-30)28-24-21(26)14-18(15-27-24)8-9-22(31)29-34-23-7-2-3-12-33-23/h4-6,8-9,13-15,20,23H,2-3,7,10-12,16H2,1H3,(H,27,28)(H,29,31)/b9-8+/t20-,23?/m1/s1
InChIKeyAKSZXBAEFPBMJU-HAPAHAKNSA-N
MW484.98 g/mol
LogP3.96
Rot. Bonds7

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

(E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87638015) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is (E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87638015
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Name(E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESCc1cccc(C(=O)N2CC[C@@H](Nc3ncc(/C=C/C(=O)NOC4CCCCO4)cc3Cl)C2)c1
InChIInChI=1S/C25H29ClN4O4/c1-17-5-4-6-19(13-17)25(32)30-11-10-20(16-30)28-24-21(26)14-18(15-27-24)8-9-22(31)29-34-23-7-2-3-12-33-23/h4-6,8-9,13-15,20,23H,2-3,7,10-12,16H2,1H3,(H,27,28)(H,29,31)/b9-8+/t20-,23?/m1/s1
InChIKeyAKSZXBAEFPBMJU-HAPAHAKNSA-N
XLogP3.96
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.96
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

US10513514, Number 9
CID 140933927
(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 59242146
N-[1-[[3-chloro-5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide
CID 59242239
(E)-3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 59242245
(E)-3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 59242283
[(7S,8aS)-7-[(5-chloropyridin-2-yl)amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 71547637
3-[5-chloro-6-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 72241318
N-[1-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]-2-methylpropan-2-yl]-4-fluorobenzamide
CID 72241399
3-[5-chloro-6-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 72241404
3-[5-chloro-6-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 72241432
(2Z)-3-(5-chloro-6-{[(3R)-1-(cyclohexylmethyl)-3-piperidinyl]amino}-3-pyridinyl)-2-fluoro-N-(tetrahydro-2H-pyran-2-yloxy)acrylamide
CID 86603698
(2Z)-3-(5-chloro-6-{[(3R)-1-cyclopentyl-3-pyrrolidinyl]amino}-3-pyridinyl)-2-fluoro-N-(tetrahydro-2H-pyran-2-yloxy)acrylamide
CID 86603746

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87638015) is (E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-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-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is Cc1cccc(C(=O)N2CC[C@@H](Nc3ncc(/C=C/C(=O)NOC4CCCCO4)cc3Cl)C2)c1.
What is the InChIKey of (E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is AKSZXBAEFPBMJU-HAPAHAKNSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-17-5-4-6-19(13-17)25(32)30-11-10-20(16-30)28-24-21(26)14-18(15-27-24)8-9-22(31)29-34-23-7-2-3-12-33-23/h4-6,8-9,13-15,20,23H,2-3,7,10-12,16H2,1H3,(H,27,28)(H,29,31)/b9-8+/t20-,23?/m1/s1.
What are the key properties of (E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 484.98 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-6-[[(3R)-1-(3-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87638015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).