cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C20H17F2N3O2 — CID 71115258

IUPACcis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1c(F)cnc(CO)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIInChI=1S/C20H17F2N3O2/c1-10-16(22)8-23-17(9-26)19(10)12-3-2-11-5-18(24-7-13(11)4-12)25-20(27)14-6-15(14)21/h2-5,7-8,14-15,26H,6,9H2,1H3,(H,24,25,27)/t14-,15+/m1/s1
InChIKeyHOKONDIZXUTHQQ-CABCVRRESA-N
MW369.37 g/mol
LogP3.53
Rot. Bonds4

About cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 71115258) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID71115258
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Namecis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1c(F)cnc(CO)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIInChI=1S/C20H17F2N3O2/c1-10-16(22)8-23-17(9-26)19(10)12-3-2-11-5-18(24-7-13(11)4-12)25-20(27)14-6-15(14)21/h2-5,7-8,14-15,26H,6,9H2,1H3,(H,24,25,27)/t14-,15+/m1/s1
InChIKeyHOKONDIZXUTHQQ-CABCVRRESA-N
XLogP3.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 71115258) is cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1c(F)cnc(CO)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is HOKONDIZXUTHQQ-CABCVRRESA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-10-16(22)8-23-17(9-26)19(10)12-3-2-11-5-18(24-7-13(11)4-12)25-20(27)14-6-15(14)21/h2-5,7-8,14-15,26H,6,9H2,1H3,(H,24,25,27)/t14-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 369.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[7-[5-fluoro-2-(hydroxymethyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71115258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).