[7-cyclopropyl-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

C30H29F2N5O3 — CID 170006595

IUPAC[7-cyclopropyl-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(C2CC2)n2nc(-c3ccc(N4C[C@@H](O)[C@H](O)C4)cc3F)cc2n1
InChIInChI=1S/C30H29F2N5O3/c1-16-19-4-2-3-5-20(19)23(32)13-36(16)30(40)25-11-26(17-6-7-17)37-29(33-25)12-24(34-37)21-9-8-18(10-22(21)31)35-14-27(38)28(39)15-35/h2-5,8-12,16-17,23,27-28,38-39H,6-7,13-15H2,1H3/t16-,23?,27-,28-/m1/s1
InChIKeyWWHFVSRAKVSJQI-ROPQMTARSA-N
MW545.59 g/mol
LogP4.18
Rot. Bonds4

About [7-cyclopropyl-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-cyclopropyl-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 170006595) has the molecular formula C30H29F2N5O3 and a molecular weight of 545.59 g/mol. Its IUPAC name is [7-cyclopropyl-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-cyclopropyl-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 CID170006595
Molecular FormulaC30H29F2N5O3
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Name[7-cyclopropyl-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(C2CC2)n2nc(-c3ccc(N4C[C@@H](O)[C@H](O)C4)cc3F)cc2n1
InChIInChI=1S/C30H29F2N5O3/c1-16-19-4-2-3-5-20(19)23(32)13-36(16)30(40)25-11-26(17-6-7-17)37-29(33-25)12-24(34-37)21-9-8-18(10-22(21)31)35-14-27(38)28(39)15-35/h2-5,8-12,16-17,23,27-28,38-39H,6-7,13-15H2,1H3/t16-,23?,27-,28-/m1/s1
InChIKeyWWHFVSRAKVSJQI-ROPQMTARSA-N
XLogP4.18
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-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-cyclopropyl-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 170006595) is [7-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C2CC2)n2nc(-c3ccc(N4C[C@@H](O)[C@H](O)C4)cc3F)cc2n1.
What is the InChIKey of [7-cyclopropyl-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 WWHFVSRAKVSJQI-ROPQMTARSA-N. The full InChI is InChI=1S/C30H29F2N5O3/c1-16-19-4-2-3-5-20(19)23(32)13-36(16)30(40)25-11-26(17-6-7-17)37-29(33-25)12-24(34-37)21-9-8-18(10-22(21)31)35-14-27(38)28(39)15-35/h2-5,8-12,16-17,23,27-28,38-39H,6-7,13-15H2,1H3/t16-,23?,27-,28-/m1/s1.
What are the key properties of [7-cyclopropyl-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-cyclopropyl-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 545.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyclopropyl-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 170006595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).