2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide

C34H63F2N7O3 — CID 123420289

IUPAC2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide
SMILESCOC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)N(C)CCC(F)CN(C(C)CCCC(C)(C)C)C3C)CC2)C1
InChIInChI=1S/C34H63F2N7O3/c1-22(9-8-13-34(3,4)5)43-19-25(35)12-14-40(6)31(37)29(23(43)2)32(44)39-28-18-38-17-27(36)30(28)41-15-10-24(11-16-41)33(45)42-20-26(21-42)46-7/h22-31,38H,8-21,37H2,1-7H3,(H,39,44)
InChIKeyAVAXPBQAVGPDAP-UHFFFAOYSA-N
MW655.92 g/mol
LogP2.22
Rot. Bonds9

About 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide

2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide (PubChem CID 123420289) has the molecular formula C34H63F2N7O3 and a molecular weight of 655.92 g/mol. Its IUPAC name is 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide
PubChem CID123420289
Molecular FormulaC34H63F2N7O3
Molecular Weight655.92 g/mol
Exact Mass655.50
IUPAC Name2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide
SMILESCOC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)N(C)CCC(F)CN(C(C)CCCC(C)(C)C)C3C)CC2)C1
InChIInChI=1S/C34H63F2N7O3/c1-22(9-8-13-34(3,4)5)43-19-25(35)12-14-40(6)31(37)29(23(43)2)32(44)39-28-18-38-17-27(36)30(28)41-15-10-24(11-16-41)33(45)42-20-26(21-42)46-7/h22-31,38H,8-21,37H2,1-7H3,(H,39,44)
InChIKeyAVAXPBQAVGPDAP-UHFFFAOYSA-N
XLogP2.22
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.92
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide?
The IUPAC name of 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide (CID 123420289) is 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide.
What is the SMILES notation for 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide?
The canonical SMILES for 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide is COC1CN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C3C(N)N(C)CCC(F)CN(C(C)CCCC(C)(C)C)C3C)CC2)C1.
What is the InChIKey of 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide?
The InChIKey is AVAXPBQAVGPDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63F2N7O3/c1-22(9-8-13-34(3,4)5)43-19-25(35)12-14-40(6)31(37)29(23(43)2)32(44)39-28-18-38-17-27(36)30(28)41-15-10-24(11-16-41)33(45)42-20-26(21-42)46-7/h22-31,38H,8-21,37H2,1-7H3,(H,39,44).
What are the key properties of 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide?
2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide has a molecular weight of 655.92 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(6,6-dimethylheptan-2-yl)-7-fluoro-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,4-dimethyl-1,5-diazonane-3-carboxamide is sourced from PubChem (CID 123420289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).