N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H25FN6O3 — CID 122452106

IUPACN-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)c(F)cn1
InChIInChI=1S/C31H25FN6O3/c1-18(35-30(39)27-19(2)36-37-14-8-13-33-29(27)37)25-15-20-9-7-12-22(23-16-26(41-3)34-17-24(23)32)28(20)31(40)38(25)21-10-5-4-6-11-21/h4-18H,1-3H3,(H,35,39)/t18-/m0/s1
InChIKeyWVKVNUXDBJDQNE-SFHVURJKSA-N
MW548.58 g/mol
LogP5.04
Rot. Bonds6

About N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122452106) has the molecular formula C31H25FN6O3 and a molecular weight of 548.58 g/mol. Its IUPAC name is N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122452106
Molecular FormulaC31H25FN6O3
Molecular Weight548.58 g/mol
Exact Mass548.20
IUPAC NameN-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)c(F)cn1
InChIInChI=1S/C31H25FN6O3/c1-18(35-30(39)27-19(2)36-37-14-8-13-33-29(27)37)25-15-20-9-7-12-22(23-16-26(41-3)34-17-24(23)32)28(20)31(40)38(25)21-10-5-4-6-11-21/h4-18H,1-3H3,(H,35,39)/t18-/m0/s1
InChIKeyWVKVNUXDBJDQNE-SFHVURJKSA-N
XLogP5.04
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122452106) is N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)c(F)cn1.
What is the InChIKey of N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WVKVNUXDBJDQNE-SFHVURJKSA-N. The full InChI is InChI=1S/C31H25FN6O3/c1-18(35-30(39)27-19(2)36-37-14-8-13-33-29(27)37)25-15-20-9-7-12-22(23-16-26(41-3)34-17-24(23)32)28(20)31(40)38(25)21-10-5-4-6-11-21/h4-18H,1-3H3,(H,35,39)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 548.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122452106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).