[7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C30H29F2N5O2 — CID 170008113

IUPAC[7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2ccccc2C(F)CN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCC(O)C4)cc3F)cc2n1
InChIInChI=1S/C30H29F2N5O2/c1-17-21-4-2-3-5-22(21)25(32)16-36(17)30(39)27-13-28(18-6-7-18)37-29(33-27)14-26(34-37)23-9-8-19(12-24(23)31)35-11-10-20(38)15-35/h2-5,8-9,12-14,17-18,20,25,38H,6-7,10-11,15-16H2,1H3
InChIKeyFALXTQVQTIOTSP-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.21
Rot. Bonds4

About [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 170008113) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID170008113
Molecular FormulaC30H29F2N5O2
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name[7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2ccccc2C(F)CN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCC(O)C4)cc3F)cc2n1
InChIInChI=1S/C30H29F2N5O2/c1-17-21-4-2-3-5-22(21)25(32)16-36(17)30(39)27-13-28(18-6-7-18)37-29(33-27)14-26(34-37)23-9-8-19(12-24(23)31)35-11-10-20(38)15-35/h2-5,8-9,12-14,17-18,20,25,38H,6-7,10-11,15-16H2,1H3
InChIKeyFALXTQVQTIOTSP-UHFFFAOYSA-N
XLogP5.21
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 170008113) is [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2ccccc2C(F)CN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(N4CCC(O)C4)cc3F)cc2n1.
What is the InChIKey of [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is FALXTQVQTIOTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-17-21-4-2-3-5-22(21)25(32)16-36(17)30(39)27-13-28(18-6-7-18)37-29(33-27)14-26(34-37)23-9-8-19(12-24(23)31)35-11-10-20(38)15-35/h2-5,8-9,12-14,17-18,20,25,38H,6-7,10-11,15-16H2,1H3.
What are the key properties of [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 529.59 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyclopropyl-2-[2-fluoro-4-(3-hydroxypyrrolidin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-(4-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 170008113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).