(1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C25H26FN7O — CID 135343621

IUPAC(1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cncc(N)c4C)c(F)c(N)c3cn2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C25H26FN7O/c1-4-15-21(14-7-31-33(3)11-14)22(15)25(34)32-20-6-13-5-16(17-8-29-10-19(27)12(17)2)23(26)24(28)18(13)9-30-20/h5-11,15,21-22H,4,27-28H2,1-3H3,(H,30,32,34)/t15-,21-,22-/m1/s1
InChIKeyPZERBKCQVQRCGN-UJUVCNOISA-N
MW459.53 g/mol
LogP4.02
Rot. Bonds5

About (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135343621) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135343621
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name(1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cncc(N)c4C)c(F)c(N)c3cn2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C25H26FN7O/c1-4-15-21(14-7-31-33(3)11-14)22(15)25(34)32-20-6-13-5-16(17-8-29-10-19(27)12(17)2)23(26)24(28)18(13)9-30-20/h5-11,15,21-22H,4,27-28H2,1-3H3,(H,30,32,34)/t15-,21-,22-/m1/s1
InChIKeyPZERBKCQVQRCGN-UJUVCNOISA-N
XLogP4.02
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide 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 (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135343621) is (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CC[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cncc(N)c4C)c(F)c(N)c3cn2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is PZERBKCQVQRCGN-UJUVCNOISA-N. The full InChI is InChI=1S/C25H26FN7O/c1-4-15-21(14-7-31-33(3)11-14)22(15)25(34)32-20-6-13-5-16(17-8-29-10-19(27)12(17)2)23(26)24(28)18(13)9-30-20/h5-11,15,21-22H,4,27-28H2,1-3H3,(H,30,32,34)/t15-,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135343621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).