ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate

C25H26Cl2FN5O4S — CID 46234449

IUPACethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
SMILESC=CCO[C@H]1CN(c2nc(-c3ncccc3F)c(C(=O)OCC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C25H26Cl2FN5O4S/c1-4-11-37-16-12-33(10-8-15(16)31-23(34)20-18(27)17(26)13(3)30-20)25-32-21(19-14(28)7-6-9-29-19)22(38-25)24(35)36-5-2/h4,6-7,9,15-16,30H,1,5,8,10-12H2,2-3H3,(H,31,34)/t15-,16+/m1/s1
InChIKeyACJSUPJDQDUYRY-CVEARBPZSA-N
MW582.49 g/mol
LogP5.04
Rot. Bonds9

About ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate

ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate (PubChem CID 46234449) has the molecular formula C25H26Cl2FN5O4S and a molecular weight of 582.49 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
PubChem CID46234449
Molecular FormulaC25H26Cl2FN5O4S
Molecular Weight582.49 g/mol
Exact Mass581.11
IUPAC Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
SMILESC=CCO[C@H]1CN(c2nc(-c3ncccc3F)c(C(=O)OCC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C25H26Cl2FN5O4S/c1-4-11-37-16-12-33(10-8-15(16)31-23(34)20-18(27)17(26)13(3)30-20)25-32-21(19-14(28)7-6-9-29-19)22(38-25)24(35)36-5-2/h4,6-7,9,15-16,30H,1,5,8,10-12H2,2-3H3,(H,31,34)/t15-,16+/m1/s1
InChIKeyACJSUPJDQDUYRY-CVEARBPZSA-N
XLogP5.04
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate (CID 46234449) is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate is C=CCO[C@H]1CN(c2nc(-c3ncccc3F)c(C(=O)OCC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?
The InChIKey is ACJSUPJDQDUYRY-CVEARBPZSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O4S/c1-4-11-37-16-12-33(10-8-15(16)31-23(34)20-18(27)17(26)13(3)30-20)25-32-21(19-14(28)7-6-9-29-19)22(38-25)24(35)36-5-2/h4,6-7,9,15-16,30H,1,5,8,10-12H2,2-3H3,(H,31,34)/t15-,16+/m1/s1.
What are the key properties of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate has a molecular weight of 582.49 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46234449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).