(2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C21H20FN3O2 — CID 71128094

IUPAC(2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H](C)O)c1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIInChI=1S/C21H20FN3O2/c1-11-5-6-23-20(12(2)26)19(11)14-4-3-13-8-18(24-10-15(13)7-14)25-21(27)16-9-17(16)22/h3-8,10,12,16-17,26H,9H2,1-2H3,(H,24,25,27)/t12-,16?,17-/m0/s1
InChIKeyPZTMYTIVXKJTBY-VUOHQMJNSA-N
MW365.41 g/mol
LogP3.96
Rot. Bonds4

About (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

(2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 71128094) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID71128094
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccnc([C@H](C)O)c1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIInChI=1S/C21H20FN3O2/c1-11-5-6-23-20(12(2)26)19(11)14-4-3-13-8-18(24-10-15(13)7-14)25-21(27)16-9-17(16)22/h3-8,10,12,16-17,26H,9H2,1-2H3,(H,24,25,27)/t12-,16?,17-/m0/s1
InChIKeyPZTMYTIVXKJTBY-VUOHQMJNSA-N
XLogP3.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 71128094) is (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1ccnc([C@H](C)O)c1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1.
What is the InChIKey of (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is PZTMYTIVXKJTBY-VUOHQMJNSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-11-5-6-23-20(12(2)26)19(11)14-4-3-13-8-18(24-10-15(13)7-14)25-21(27)16-9-17(16)22/h3-8,10,12,16-17,26H,9H2,1-2H3,(H,24,25,27)/t12-,16?,17-/m0/s1.
What are the key properties of (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
(2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-N-[7-[2-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71128094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).