(1S,2R,3S)-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 135342980

IUPAC(1S,2R,3S)-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-YDFBLROQSA-N
MW459.53 g/mol
LogP4.02
Rot. Bonds5

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

(1S,2R,3S)-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 135342980) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is (1S,2R,3S)-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(1S,2R,3S)-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 CID135342980
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name(1S,2R,3S)-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-YDFBLROQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-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 (1S,2R,3S)-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 135342980) is (1S,2R,3S)-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 (1S,2R,3S)-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 (1S,2R,3S)-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 (1S,2R,3S)-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-YDFBLROQSA-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 (1S,2R,3S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(1S,2R,3S)-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 (1S,2R,3S)-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 135342980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).