9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide

C27H43F2N7O2 — CID 123459461

IUPAC9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide
SMILESNC1NC2CCCCCC23CC(F)C=NC(C3)C1C(=O)NC1CNCC(F)C1N1CC(=O)N2CCCC2C1
InChIInChI=1S/C27H43F2N7O2/c28-16-9-27-7-3-1-2-6-21(27)34-25(30)23(19(10-27)32-11-16)26(38)33-20-13-31-12-18(29)24(20)35-14-17-5-4-8-36(17)22(37)15-35/h11,16-21,23-25,31,34H,1-10,12-15,30H2,(H,33,38)
InChIKeyGQYJBIJDIBGAPV-UHFFFAOYSA-N
MW535.68 g/mol
LogP0.48
Rot. Bonds3

About 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide

9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide (PubChem CID 123459461) has the molecular formula C27H43F2N7O2 and a molecular weight of 535.68 g/mol. Its IUPAC name is 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide.

Molecular Properties

Compound Name9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide
PubChem CID123459461
Molecular FormulaC27H43F2N7O2
Molecular Weight535.68 g/mol
Exact Mass535.34
IUPAC Name9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide
SMILESNC1NC2CCCCCC23CC(F)C=NC(C3)C1C(=O)NC1CNCC(F)C1N1CC(=O)N2CCCC2C1
InChIInChI=1S/C27H43F2N7O2/c28-16-9-27-7-3-1-2-6-21(27)34-25(30)23(19(10-27)32-11-16)26(38)33-20-13-31-12-18(29)24(20)35-14-17-5-4-8-36(17)22(37)15-35/h11,16-21,23-25,31,34H,1-10,12-15,30H2,(H,33,38)
InChIKeyGQYJBIJDIBGAPV-UHFFFAOYSA-N
XLogP0.48
TPSA115.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide?
The IUPAC name of 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide (CID 123459461) is 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide.
What is the SMILES notation for 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide?
The canonical SMILES for 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide is NC1NC2CCCCCC23CC(F)C=NC(C3)C1C(=O)NC1CNCC(F)C1N1CC(=O)N2CCCC2C1.
What is the InChIKey of 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide?
The InChIKey is GQYJBIJDIBGAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F2N7O2/c28-16-9-27-7-3-1-2-6-21(27)34-25(30)23(19(10-27)32-11-16)26(38)33-20-13-31-12-18(29)24(20)35-14-17-5-4-8-36(17)22(37)15-35/h11,16-21,23-25,31,34H,1-10,12-15,30H2,(H,33,38).
What are the key properties of 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide?
9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide has a molecular weight of 535.68 g/mol, XLogP of 0.48, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-14-fluoro-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-8,12-diazatricyclo[9.4.1.01,7]hexadec-12-ene-10-carboxamide is sourced from PubChem (CID 123459461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).