cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C18H13F3N6O — CID 135343147

IUPACcis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3cn[nH]c3C(F)(F)F)cc(N)c2cn1
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)16-13(7-25-27-16)8-1-9-4-15(24-6-12(9)14(23)3-8)26-17(28)11-2-10(11)5-22/h1,3-4,6-7,10-11H,2,23H2,(H,25,27)(H,24,26,28)/t10-,11+/m0/s1
InChIKeyMPOIOILPNRWKQP-WDEREUQCSA-N
MW386.34 g/mol
LogP3.32
Rot. Bonds3

About cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135343147) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135343147
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Namecis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3cn[nH]c3C(F)(F)F)cc(N)c2cn1
InChIInChI=1S/C18H13F3N6O/c19-18(20,21)16-13(7-25-27-16)8-1-9-4-15(24-6-12(9)14(23)3-8)26-17(28)11-2-10(11)5-22/h1,3-4,6-7,10-11H,2,23H2,(H,25,27)(H,24,26,28)/t10-,11+/m0/s1
InChIKeyMPOIOILPNRWKQP-WDEREUQCSA-N
XLogP3.32
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135343147) is cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3cn[nH]c3C(F)(F)F)cc(N)c2cn1.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is MPOIOILPNRWKQP-WDEREUQCSA-N. The full InChI is InChI=1S/C18H13F3N6O/c19-18(20,21)16-13(7-25-27-16)8-1-9-4-15(24-6-12(9)14(23)3-8)26-17(28)11-2-10(11)5-22/h1,3-4,6-7,10-11H,2,23H2,(H,25,27)(H,24,26,28)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 386.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135343147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).