1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea

C27H29ClF2N6O3S — CID 162647161

IUPAC1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea
SMILESCCNC(=O)N=S(N)(=O)c1cnc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(Nc2ccc(F)cc2C)c1Cl
InChIInChI=1S/C27H29ClF2N6O3S/c1-3-32-27(38)35-40(31,39)22-15-33-25(24(23(22)28)34-21-9-8-20(30)14-16(21)2)26(37)36-12-10-18(11-13-36)17-4-6-19(29)7-5-17/h4-9,14-15,18,34H,3,10-13H2,1-2H3,(H3,31,32,35,38,39)
InChIKeyNTOFCNYYLDADDJ-UHFFFAOYSA-N
MW591.08 g/mol
LogP5.52
Rot. Bonds6

About 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea

1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea (PubChem CID 162647161) has the molecular formula C27H29ClF2N6O3S and a molecular weight of 591.08 g/mol. Its IUPAC name is 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea.

Molecular Properties

Compound Name1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea
PubChem CID162647161
Molecular FormulaC27H29ClF2N6O3S
Molecular Weight591.08 g/mol
Exact Mass590.17
IUPAC Name1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea
SMILESCCNC(=O)N=S(N)(=O)c1cnc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(Nc2ccc(F)cc2C)c1Cl
InChIInChI=1S/C27H29ClF2N6O3S/c1-3-32-27(38)35-40(31,39)22-15-33-25(24(23(22)28)34-21-9-8-20(30)14-16(21)2)26(37)36-12-10-18(11-13-36)17-4-6-19(29)7-5-17/h4-9,14-15,18,34H,3,10-13H2,1-2H3,(H3,31,32,35,38,39)
InChIKeyNTOFCNYYLDADDJ-UHFFFAOYSA-N
XLogP5.52
TPSA129.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.08
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea?
The IUPAC name of 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea (CID 162647161) is 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea.
What is the SMILES notation for 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea?
The canonical SMILES for 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea is CCNC(=O)N=S(N)(=O)c1cnc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(Nc2ccc(F)cc2C)c1Cl.
What is the InChIKey of 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea?
The InChIKey is NTOFCNYYLDADDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N6O3S/c1-3-32-27(38)35-40(31,39)22-15-33-25(24(23(22)28)34-21-9-8-20(30)14-16(21)2)26(37)36-12-10-18(11-13-36)17-4-6-19(29)7-5-17/h4-9,14-15,18,34H,3,10-13H2,1-2H3,(H3,31,32,35,38,39).
What are the key properties of 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea?
1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea has a molecular weight of 591.08 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[4-chloro-5-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-ethylurea is sourced from PubChem (CID 162647161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).