cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate

C35H44F3N7O3 — CID 168934327

IUPACcyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate
SMILESCC.COC(=O)CCCC/C=C/c1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)[nH]nc12.NC1CCCCC1
InChIInChI=1S/C27H25F3N6O3.C6H13N.C2H6/c1-39-21(37)7-5-3-2-4-6-18-15-33-25(31)22-23(35-36-24(18)22)16-8-10-17(11-9-16)26(38)34-20-14-19(12-13-32-20)27(28,29)30;7-6-4-2-1-3-5-6;1-2/h4,6,8-15H,2-3,5,7H2,1H3,(H2,31,33)(H,35,36)(H,32,34,38);6H,1-5,7H2;1-2H3/b6-4+;;
InChIKeyPANBJIWZUYQOQG-SLNOCBGISA-N
MW667.78 g/mol
LogP7.92
Rot. Bonds9

About cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate

cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate (PubChem CID 168934327) has the molecular formula C35H44F3N7O3 and a molecular weight of 667.78 g/mol. Its IUPAC name is cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate.

Molecular Properties

Compound Namecyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate
PubChem CID168934327
Molecular FormulaC35H44F3N7O3
Molecular Weight667.78 g/mol
Exact Mass667.35
IUPAC Namecyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate
SMILESCC.COC(=O)CCCC/C=C/c1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)[nH]nc12.NC1CCCCC1
InChIInChI=1S/C27H25F3N6O3.C6H13N.C2H6/c1-39-21(37)7-5-3-2-4-6-18-15-33-25(31)22-23(35-36-24(18)22)16-8-10-17(11-9-16)26(38)34-20-14-19(12-13-32-20)27(28,29)30;7-6-4-2-1-3-5-6;1-2/h4,6,8-15H,2-3,5,7H2,1H3,(H2,31,33)(H,35,36)(H,32,34,38);6H,1-5,7H2;1-2H3/b6-4+;;
InChIKeyPANBJIWZUYQOQG-SLNOCBGISA-N
XLogP7.92
TPSA161.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.78
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate?
The IUPAC name of cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate (CID 168934327) is cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate.
What is the SMILES notation for cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate?
The canonical SMILES for cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate is CC.COC(=O)CCCC/C=C/c1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)[nH]nc12.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate?
The InChIKey is PANBJIWZUYQOQG-SLNOCBGISA-N. The full InChI is InChI=1S/C27H25F3N6O3.C6H13N.C2H6/c1-39-21(37)7-5-3-2-4-6-18-15-33-25(31)22-23(35-36-24(18)22)16-8-10-17(11-9-16)26(38)34-20-14-19(12-13-32-20)27(28,29)30;7-6-4-2-1-3-5-6;1-2/h4,6,8-15H,2-3,5,7H2,1H3,(H2,31,33)(H,35,36)(H,32,34,38);6H,1-5,7H2;1-2H3/b6-4+;;.
What are the key properties of cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate?
cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate has a molecular weight of 667.78 g/mol, XLogP of 7.92, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;ethane;methyl (E)-7-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-2H-pyrazolo[4,3-c]pyridin-7-yl]hept-6-enoate is sourced from PubChem (CID 168934327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).