16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione

C30H50F2N6O2 — CID 164971734

IUPAC16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione
SMILESCC(C)C1NCCC2CCC(=O)NC3CCCC(F)C3C3NC4C(CC3F)C(N3CCCC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C30H50F2N6O2/c1-16(2)25-27-18(12-13-33-25)10-11-23(39)34-22-9-6-8-20(31)24(22)26-21(32)15-19-28(37-14-5-4-7-17(37)3)36-30(40)38(27)29(19)35-26/h16-22,24-29,33,35H,4-15H2,1-3H3,(H,34,39)(H,36,40)/t17-,18?,19?,20?,21?,22?,24?,25?,26?,27?,28?,29?/m0/s1
InChIKeyDEZXIFGZVCYWIR-CAZVKMMHSA-N
MW564.77 g/mol
LogP3.27
Rot. Bonds2

About 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione

16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione (PubChem CID 164971734) has the molecular formula C30H50F2N6O2 and a molecular weight of 564.77 g/mol. Its IUPAC name is 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione.

Molecular Properties

Compound Name16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione
PubChem CID164971734
Molecular FormulaC30H50F2N6O2
Molecular Weight564.77 g/mol
Exact Mass564.40
IUPAC Name16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione
SMILESCC(C)C1NCCC2CCC(=O)NC3CCCC(F)C3C3NC4C(CC3F)C(N3CCCC[C@@H]3C)NC(=O)N4C21
InChIInChI=1S/C30H50F2N6O2/c1-16(2)25-27-18(12-13-33-25)10-11-23(39)34-22-9-6-8-20(31)24(22)26-21(32)15-19-28(37-14-5-4-7-17(37)3)36-30(40)38(27)29(19)35-26/h16-22,24-29,33,35H,4-15H2,1-3H3,(H,34,39)(H,36,40)/t17-,18?,19?,20?,21?,22?,24?,25?,26?,27?,28?,29?/m0/s1
InChIKeyDEZXIFGZVCYWIR-CAZVKMMHSA-N
XLogP3.27
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione 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 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione?
The IUPAC name of 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione (CID 164971734) is 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione.
What is the SMILES notation for 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione?
The canonical SMILES for 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione is CC(C)C1NCCC2CCC(=O)NC3CCCC(F)C3C3NC4C(CC3F)C(N3CCCC[C@@H]3C)NC(=O)N4C21.
What is the InChIKey of 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione?
The InChIKey is DEZXIFGZVCYWIR-CAZVKMMHSA-N. The full InChI is InChI=1S/C30H50F2N6O2/c1-16(2)25-27-18(12-13-33-25)10-11-23(39)34-22-9-6-8-20(31)24(22)26-21(32)15-19-28(37-14-5-4-7-17(37)3)36-30(40)38(27)29(19)35-26/h16-22,24-29,33,35H,4-15H2,1-3H3,(H,34,39)(H,36,40)/t17-,18?,19?,20?,21?,22?,24?,25?,26?,27?,28?,29?/m0/s1.
What are the key properties of 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione?
16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione has a molecular weight of 564.77 g/mol, XLogP of 3.27, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-10,24-dione is sourced from PubChem (CID 164971734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).