N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide

C35H60F2N8O2 — CID 155150671

IUPACN-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide
SMILESNC1NC2CCC(NCC(F)CC2C2CCCCC2)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCCC3C2)CC1
InChIInChI=1S/C35H60F2N8O2/c36-24-17-26(22-5-2-1-3-6-22)28-8-9-29(40-18-24)31(33(38)41-28)34(46)42-30-20-39-19-27(37)32(30)44-13-10-23(11-14-44)35(47)45-16-15-43-12-4-7-25(43)21-45/h22-33,39-41H,1-21,38H2,(H,42,46)
InChIKeyIVDPPONWHWGDDL-UHFFFAOYSA-N
MW662.91 g/mol
LogP1.35
Rot. Bonds5

About N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide

N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide (PubChem CID 155150671) has the molecular formula C35H60F2N8O2 and a molecular weight of 662.91 g/mol. Its IUPAC name is N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide
PubChem CID155150671
Molecular FormulaC35H60F2N8O2
Molecular Weight662.91 g/mol
Exact Mass662.48
IUPAC NameN-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide
SMILESNC1NC2CCC(NCC(F)CC2C2CCCCC2)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCCC3C2)CC1
InChIInChI=1S/C35H60F2N8O2/c36-24-17-26(22-5-2-1-3-6-22)28-8-9-29(40-18-24)31(33(38)41-28)34(46)42-30-20-39-19-27(37)32(30)44-13-10-23(11-14-44)35(47)45-16-15-43-12-4-7-25(43)21-45/h22-33,39-41H,1-21,38H2,(H,42,46)
InChIKeyIVDPPONWHWGDDL-UHFFFAOYSA-N
XLogP1.35
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.91
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-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 N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide?
The IUPAC name of N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide (CID 155150671) is N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide.
What is the SMILES notation for N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide?
The canonical SMILES for N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide is NC1NC2CCC(NCC(F)CC2C2CCCCC2)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCN3CCCC3C2)CC1.
What is the InChIKey of N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide?
The InChIKey is IVDPPONWHWGDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60F2N8O2/c36-24-17-26(22-5-2-1-3-6-22)28-8-9-29(40-18-24)31(33(38)41-28)34(46)42-30-20-39-19-27(37)32(30)44-13-10-23(11-14-44)35(47)45-16-15-43-12-4-7-25(43)21-45/h22-33,39-41H,1-21,38H2,(H,42,46).
What are the key properties of N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide?
N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide has a molecular weight of 662.91 g/mol, XLogP of 1.35, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-6-cyclohexyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodecane-10-carboxamide is sourced from PubChem (CID 155150671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).