9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide

C33H58F2N8O2 — CID 134321553

IUPAC9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
SMILESCC(C)N1CCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCC2)CC1
InChIInChI=1S/C33H58F2N8O2/c1-21(2)43-12-6-7-26(43)32(45)42-15-13-41(14-16-42)29-23(35)19-37-20-25(29)39-31(44)28-24-17-33(10-4-3-5-11-33)27(40-30(28)36)9-8-22(34)18-38-24/h21-30,37-38,40H,3-20,36H2,1-2H3,(H,39,44)
InChIKeyZORWJVYHQLMAQP-UHFFFAOYSA-N
MW636.88 g/mol
LogP1.10
Rot. Bonds5

About 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide

9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide (PubChem CID 134321553) has the molecular formula C33H58F2N8O2 and a molecular weight of 636.88 g/mol. Its IUPAC name is 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide.

Molecular Properties

Compound Name9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
PubChem CID134321553
Molecular FormulaC33H58F2N8O2
Molecular Weight636.88 g/mol
Exact Mass636.47
IUPAC Name9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
SMILESCC(C)N1CCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCC2)CC1
InChIInChI=1S/C33H58F2N8O2/c1-21(2)43-12-6-7-26(43)32(45)42-15-13-41(14-16-42)29-23(35)19-37-20-25(29)39-31(44)28-24-17-33(10-4-3-5-11-33)27(40-30(28)36)9-8-22(34)18-38-24/h21-30,37-38,40H,3-20,36H2,1-2H3,(H,39,44)
InChIKeyZORWJVYHQLMAQP-UHFFFAOYSA-N
XLogP1.10
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.88
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide?
The IUPAC name of 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide (CID 134321553) is 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide.
What is the SMILES notation for 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide?
The canonical SMILES for 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide is CC(C)N1CCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCC2)CC1.
What is the InChIKey of 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide?
The InChIKey is ZORWJVYHQLMAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58F2N8O2/c1-21(2)43-12-6-7-26(43)32(45)42-15-13-41(14-16-42)29-23(35)19-37-20-25(29)39-31(44)28-24-17-33(10-4-3-5-11-33)27(40-30(28)36)9-8-22(34)18-38-24/h21-30,37-38,40H,3-20,36H2,1-2H3,(H,39,44).
What are the key properties of 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide?
9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide has a molecular weight of 636.88 g/mol, XLogP of 1.10, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-4-fluoro-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide is sourced from PubChem (CID 134321553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).