16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

C31H41F2N7O5 — CID 155492681

IUPAC16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCN1CCN(C(=O)c2cc(C(F)F)[nH]n2)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1
InChIInChI=1S/C31H41F2N7O5/c1-5-38-11-12-39(31(42)24-14-23(29(32)33)36-37-24)10-8-26(41)34-16-19-7-6-9-40(17-19)30-20(18-38)13-21-22(35-30)15-25(43-2)28(45-4)27(21)44-3/h13-15,19,29H,5-12,16-18H2,1-4H3,(H,34,41)(H,36,37)
InChIKeyHLVJCUZGQWJBJC-UHFFFAOYSA-N
MW629.71 g/mol
LogP3.62
Rot. Bonds6

About 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (PubChem CID 155492681) has the molecular formula C31H41F2N7O5 and a molecular weight of 629.71 g/mol. Its IUPAC name is 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.

Molecular Properties

Compound Name16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
PubChem CID155492681
Molecular FormulaC31H41F2N7O5
Molecular Weight629.71 g/mol
Exact Mass629.31
IUPAC Name16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCN1CCN(C(=O)c2cc(C(F)F)[nH]n2)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1
InChIInChI=1S/C31H41F2N7O5/c1-5-38-11-12-39(31(42)24-14-23(29(32)33)36-37-24)10-8-26(41)34-16-19-7-6-9-40(17-19)30-20(18-38)13-21-22(35-30)15-25(43-2)28(45-4)27(21)44-3/h13-15,19,29H,5-12,16-18H2,1-4H3,(H,34,41)(H,36,37)
InChIKeyHLVJCUZGQWJBJC-UHFFFAOYSA-N
XLogP3.62
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US12202835, Example 7
CID 156759179
N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 45209716
N-[5-(6,7-dimethoxyquinolin-4-yl)oxypyridin-2-yl]-4-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxamide
CID 156440610
N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-fluorobenzamide
CID 26323182
N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-(trifluoromethyl)benzamide
CID 45232201
N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 45253170
N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrazole-3-carboxamide
CID 75102712
2-[16-(2-Fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid
CID 155496282
6,7,8-Trimethoxy-16-propionyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentaazatetracyclo[20.3.1.0~2,11~.0~4,9~]hexacosa-2,4,6,8,10-pentaen-19-one
CID 155497189
13-ethyl-16-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-6,7,8-trimethoxy-1,3,13,16,20-pentaazatetracyclo[20.3.1.0~2,11~.0~4,9~]hexacosa-2,4,6,8,10-pentaen-19-one
CID 155507046
16-[(2-Fluorophenyl)acetyl]-13-isonicotinoyl-6,7,8-trimethoxy-1,3,13,16,20-pentaazatetracyclo[20.3.1.0~2,11~.0~4,9~]hexacosa-2,4,6,8,10-pentaen-19-one
CID 155509706
16-[(3,5-Difluoro-2-pyridinyl)carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentaazatetracyclo[20.3.1.0~2,11~.0~4,9~]hexacosa-2,4,6,8,10-pentaen-19-one
CID 155909070

Frequently Asked Questions

What is the IUPAC name of 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The IUPAC name of 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (CID 155492681) is 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.
What is the SMILES notation for 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The canonical SMILES for 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is CCN1CCN(C(=O)c2cc(C(F)F)[nH]n2)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1.
What is the InChIKey of 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The InChIKey is HLVJCUZGQWJBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N7O5/c1-5-38-11-12-39(31(42)24-14-23(29(32)33)36-37-24)10-8-26(41)34-16-19-7-6-9-40(17-19)30-20(18-38)13-21-22(35-30)15-25(43-2)28(45-4)27(21)44-3/h13-15,19,29H,5-12,16-18H2,1-4H3,(H,34,41)(H,36,37).
What are the key properties of 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one has a molecular weight of 629.71 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is sourced from PubChem (CID 155492681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).