3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide

C19H17FN4O3 — CID 146627125

IUPAC3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc2c(O[C@H]3CCOC3)ncc(F)c2c1
InChIInChI=1S/C19H17FN4O3/c20-15-9-23-19(27-12-5-7-26-10-12)13-4-3-11(8-14(13)15)24-18(25)17-16(21)2-1-6-22-17/h1-4,6,8-9,12H,5,7,10,21H2,(H,24,25)/t12-/m0/s1
InChIKeyIFAVQFQDDXBDFT-LBPRGKRZSA-N
MW368.37 g/mol
LogP2.77
Rot. Bonds4

About 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide

3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146627125) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146627125
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc2c(O[C@H]3CCOC3)ncc(F)c2c1
InChIInChI=1S/C19H17FN4O3/c20-15-9-23-19(27-12-5-7-26-10-12)13-4-3-11(8-14(13)15)24-18(25)17-16(21)2-1-6-22-17/h1-4,6,8-9,12H,5,7,10,21H2,(H,24,25)/t12-/m0/s1
InChIKeyIFAVQFQDDXBDFT-LBPRGKRZSA-N
XLogP2.77
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide (CID 146627125) is 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide is Nc1cccnc1C(=O)Nc1ccc2c(O[C@H]3CCOC3)ncc(F)c2c1.
What is the InChIKey of 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is IFAVQFQDDXBDFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17FN4O3/c20-15-9-23-19(27-12-5-7-26-10-12)13-4-3-11(8-14(13)15)24-18(25)17-16(21)2-1-6-22-17/h1-4,6,8-9,12H,5,7,10,21H2,(H,24,25)/t12-/m0/s1.
What are the key properties of 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide?
3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 368.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-fluoro-1-[(3S)-oxolan-3-yl]oxyisoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146627125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).