N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide

C31H55F4N7O — CID 123444402

IUPACN-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide
SMILESCCCCCC(CCC)C(C(CNC)C(=O)N/C(=N\C(C)(C)C)Nc1n[nH]c2c1C(F)(CCCC)CN(C)C2)C(F)(F)F
InChIInChI=1S/C31H55F4N7O/c1-9-12-14-16-21(15-11-3)24(31(33,34)35)22(18-36-7)27(43)38-28(39-29(4,5)6)37-26-25-23(40-41-26)19-42(8)20-30(25,32)17-13-10-2/h21-22,24,36H,9-20H2,1-8H3,(H3,37,38,39,40,41,43)
InChIKeyHVXKDJBZOGGWBQ-UHFFFAOYSA-N
MW617.82 g/mol
LogP6.90
Rot. Bonds15

About N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide

N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide (PubChem CID 123444402) has the molecular formula C31H55F4N7O and a molecular weight of 617.82 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide
PubChem CID123444402
Molecular FormulaC31H55F4N7O
Molecular Weight617.82 g/mol
Exact Mass617.44
IUPAC NameN-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide
SMILESCCCCCC(CCC)C(C(CNC)C(=O)N/C(=N\C(C)(C)C)Nc1n[nH]c2c1C(F)(CCCC)CN(C)C2)C(F)(F)F
InChIInChI=1S/C31H55F4N7O/c1-9-12-14-16-21(15-11-3)24(31(33,34)35)22(18-36-7)27(43)38-28(39-29(4,5)6)37-26-25-23(40-41-26)19-42(8)20-30(25,32)17-13-10-2/h21-22,24,36H,9-20H2,1-8H3,(H3,37,38,39,40,41,43)
InChIKeyHVXKDJBZOGGWBQ-UHFFFAOYSA-N
XLogP6.90
TPSA97.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide?
The IUPAC name of N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide (CID 123444402) is N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide.
What is the SMILES notation for N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide?
The canonical SMILES for N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide is CCCCCC(CCC)C(C(CNC)C(=O)N/C(=N\C(C)(C)C)Nc1n[nH]c2c1C(F)(CCCC)CN(C)C2)C(F)(F)F.
What is the InChIKey of N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide?
The InChIKey is HVXKDJBZOGGWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55F4N7O/c1-9-12-14-16-21(15-11-3)24(31(33,34)35)22(18-36-7)27(43)38-28(39-29(4,5)6)37-26-25-23(40-41-26)19-42(8)20-30(25,32)17-13-10-2/h21-22,24,36H,9-20H2,1-8H3,(H3,37,38,39,40,41,43).
What are the key properties of N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide?
N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide has a molecular weight of 617.82 g/mol, XLogP of 6.90, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-(4-butyl-4-fluoro-6-methyl-5,7-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl)carbamimidoyl]-2-(methylaminomethyl)-4-propyl-3-(trifluoromethyl)nonanamide is sourced from PubChem (CID 123444402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).