4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide

C31H55F2N7O3 — CID 134321956

IUPAC4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide
SMILESCC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(O)C2)CC1
InChIInChI=1S/C31H55F2N7O3/c1-19-26(28(34)38-25(7-6-21(32)14-36-19)31(2)10-4-3-5-11-31)29(42)37-24-16-35-15-23(33)27(24)39-12-8-20(9-13-39)30(43)40-17-22(41)18-40/h19-28,35-36,38,41H,3-18,34H2,1-2H3,(H,37,42)
InChIKeyDCPNMQVCQZWVER-UHFFFAOYSA-N
MW611.82 g/mol
LogP0.64
Rot. Bonds5

About 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide

4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide (PubChem CID 134321956) has the molecular formula C31H55F2N7O3 and a molecular weight of 611.82 g/mol. Its IUPAC name is 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide.

Molecular Properties

Compound Name4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide
PubChem CID134321956
Molecular FormulaC31H55F2N7O3
Molecular Weight611.82 g/mol
Exact Mass611.43
IUPAC Name4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide
SMILESCC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(O)C2)CC1
InChIInChI=1S/C31H55F2N7O3/c1-19-26(28(34)38-25(7-6-21(32)14-36-19)31(2)10-4-3-5-11-31)29(42)37-24-16-35-15-23(33)27(24)39-12-8-20(9-13-39)30(43)40-17-22(41)18-40/h19-28,35-36,38,41H,3-18,34H2,1-2H3,(H,37,42)
InChIKeyDCPNMQVCQZWVER-UHFFFAOYSA-N
XLogP0.64
TPSA134.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide?
The IUPAC name of 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide (CID 134321956) is 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide.
What is the SMILES notation for 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide?
The canonical SMILES for 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide is CC1NCC(F)CCC(C2(C)CCCCC2)NC(N)C1C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(O)C2)CC1.
What is the InChIKey of 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide?
The InChIKey is DCPNMQVCQZWVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55F2N7O3/c1-19-26(28(34)38-25(7-6-21(32)14-36-19)31(2)10-4-3-5-11-31)29(42)37-24-16-35-15-23(33)27(24)39-12-8-20(9-13-39)30(43)40-17-22(41)18-40/h19-28,35-36,38,41H,3-18,34H2,1-2H3,(H,37,42).
What are the key properties of 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide?
4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide has a molecular weight of 611.82 g/mol, XLogP of 0.64, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide is sourced from PubChem (CID 134321956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).