[7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C30H30F2N6O3 — CID 170006744

IUPAC[7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2C(F)CN1C(=O)c1cc(N2CCC2)n2nc(-c3ccc(N4C[C@@H](O)[C@H](O)C4)cc3F)cc2n1
InChIInChI=1S/C30H30F2N6O3/c1-17-19-5-2-3-6-20(19)23(32)14-37(17)30(41)25-13-29(35-9-4-10-35)38-28(33-25)12-24(34-38)21-8-7-18(11-22(21)31)36-15-26(39)27(40)16-36/h2-3,5-8,11-13,17,23,26-27,39-40H,4,9-10,14-16H2,1H3/t17-,23?,26-,27-/m1/s1
InChIKeyGOWCZMRJBKQTMS-LBOHMFHHSA-N
MW560.61 g/mol
LogP3.51
Rot. Bonds4

About [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170006744) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170006744
Molecular FormulaC30H30F2N6O3
Molecular Weight560.61 g/mol
Exact Mass560.23
IUPAC Name[7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2C(F)CN1C(=O)c1cc(N2CCC2)n2nc(-c3ccc(N4C[C@@H](O)[C@H](O)C4)cc3F)cc2n1
InChIInChI=1S/C30H30F2N6O3/c1-17-19-5-2-3-6-20(19)23(32)14-37(17)30(41)25-13-29(35-9-4-10-35)38-28(33-25)12-24(34-38)21-8-7-18(11-22(21)31)36-15-26(39)27(40)16-36/h2-3,5-8,11-13,17,23,26-27,39-40H,4,9-10,14-16H2,1H3/t17-,23?,26-,27-/m1/s1
InChIKeyGOWCZMRJBKQTMS-LBOHMFHHSA-N
XLogP3.51
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170006744) is [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1c2ccccc2C(F)CN1C(=O)c1cc(N2CCC2)n2nc(-c3ccc(N4C[C@@H](O)[C@H](O)C4)cc3F)cc2n1.
What is the InChIKey of [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is GOWCZMRJBKQTMS-LBOHMFHHSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-17-19-5-2-3-6-20(19)23(32)14-37(17)30(41)25-13-29(35-9-4-10-35)38-28(33-25)12-24(34-38)21-8-7-18(11-22(21)31)36-15-26(39)27(40)16-36/h2-3,5-8,11-13,17,23,26-27,39-40H,4,9-10,14-16H2,1H3/t17-,23?,26-,27-/m1/s1.
What are the key properties of [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 560.61 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(azetidin-1-yl)-2-[4-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170006744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).