5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide

C26H28FN7O3S — CID 86663706

IUPAC5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(C2=C[C@H](NC(=O)Nc3nccs3)CCC2)nc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H28FN7O3S/c27-21-15-20(23(28)35)24(30-17-4-6-19(7-5-17)34-9-11-37-12-10-34)32-22(21)16-2-1-3-18(14-16)31-25(36)33-26-29-8-13-38-26/h4-8,13-15,18H,1-3,9-12H2,(H2,28,35)(H,30,32)(H2,29,31,33,36)/t18-/m1/s1
InChIKeyDHGJRACAZOFBKI-GOSISDBHSA-N
MW537.62 g/mol
LogP4.11
Rot. Bonds7

About 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide

5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide (PubChem CID 86663706) has the molecular formula C26H28FN7O3S and a molecular weight of 537.62 g/mol. Its IUPAC name is 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide
PubChem CID86663706
Molecular FormulaC26H28FN7O3S
Molecular Weight537.62 g/mol
Exact Mass537.20
IUPAC Name5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(C2=C[C@H](NC(=O)Nc3nccs3)CCC2)nc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H28FN7O3S/c27-21-15-20(23(28)35)24(30-17-4-6-19(7-5-17)34-9-11-37-12-10-34)32-22(21)16-2-1-3-18(14-16)31-25(36)33-26-29-8-13-38-26/h4-8,13-15,18H,1-3,9-12H2,(H2,28,35)(H,30,32)(H2,29,31,33,36)/t18-/m1/s1
InChIKeyDHGJRACAZOFBKI-GOSISDBHSA-N
XLogP4.11
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide (CID 86663706) is 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide is NC(=O)c1cc(F)c(C2=C[C@H](NC(=O)Nc3nccs3)CCC2)nc1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide?
The InChIKey is DHGJRACAZOFBKI-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28FN7O3S/c27-21-15-20(23(28)35)24(30-17-4-6-19(7-5-17)34-9-11-37-12-10-34)32-22(21)16-2-1-3-18(14-16)31-25(36)33-26-29-8-13-38-26/h4-8,13-15,18H,1-3,9-12H2,(H2,28,35)(H,30,32)(H2,29,31,33,36)/t18-/m1/s1.
What are the key properties of 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide?
5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[(3R)-3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 86663706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).