(1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide

C23H20F2N4O2 — CID 171555188

IUPAC(1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC[C@H](O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4CC4(F)F)cc3cc2C#N)cn1
InChIInChI=1S/C23H20F2N4O2/c1-3-20(30)19-4-12(2)17(11-27-19)16-6-15-10-28-21(7-13(15)5-14(16)9-26)29-22(31)18-8-23(18,24)25/h4-7,10-11,18,20,30H,3,8H2,1-2H3,(H,28,29,31)/t18-,20+/m1/s1
InChIKeyOHINREYBFFHLBI-QUCCMNQESA-N
MW422.44 g/mol
LogP4.51
Rot. Bonds5

About (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide

(1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 171555188) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID171555188
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC[C@H](O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4CC4(F)F)cc3cc2C#N)cn1
InChIInChI=1S/C23H20F2N4O2/c1-3-20(30)19-4-12(2)17(11-27-19)16-6-15-10-28-21(7-13(15)5-14(16)9-26)29-22(31)18-8-23(18,24)25/h4-7,10-11,18,20,30H,3,8H2,1-2H3,(H,28,29,31)/t18-,20+/m1/s1
InChIKeyOHINREYBFFHLBI-QUCCMNQESA-N
XLogP4.51
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 171555188) is (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide is CC[C@H](O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4CC4(F)F)cc3cc2C#N)cn1.
What is the InChIKey of (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is OHINREYBFFHLBI-QUCCMNQESA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-3-20(30)19-4-12(2)17(11-27-19)16-6-15-10-28-21(7-13(15)5-14(16)9-26)29-22(31)18-8-23(18,24)25/h4-7,10-11,18,20,30H,3,8H2,1-2H3,(H,28,29,31)/t18-,20+/m1/s1.
What are the key properties of (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 171555188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).