[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone

C33H33F2N7O3 — CID 176551377

IUPAC[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone
SMILESCc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3c4c(ccc3[nH]2)CN(CC2(O)CCN(C)C2)CC4)c1N
InChIInChI=1S/C33H33F2N7O3/c1-19-12-29(45-31-24(34)4-3-5-25(31)35)37-15-28(19)42-32(36)23(14-38-42)30(43)27-13-22-21-8-10-41(16-20(21)6-7-26(22)39-27)18-33(44)9-11-40(2)17-33/h3-7,12-15,39,44H,8-11,16-18,36H2,1-2H3
InChIKeyUSBWHNGUHZHJMK-UHFFFAOYSA-N
MW613.67 g/mol
LogP4.37
Rot. Bonds7

About [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone (PubChem CID 176551377) has the molecular formula C33H33F2N7O3 and a molecular weight of 613.67 g/mol. Its IUPAC name is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone
PubChem CID176551377
Molecular FormulaC33H33F2N7O3
Molecular Weight613.67 g/mol
Exact Mass613.26
IUPAC Name[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone
SMILESCc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3c4c(ccc3[nH]2)CN(CC2(O)CCN(C)C2)CC4)c1N
InChIInChI=1S/C33H33F2N7O3/c1-19-12-29(45-31-24(34)4-3-5-25(31)35)37-15-28(19)42-32(36)23(14-38-42)30(43)27-13-22-21-8-10-41(16-20(21)6-7-26(22)39-27)18-33(44)9-11-40(2)17-33/h3-7,12-15,39,44H,8-11,16-18,36H2,1-2H3
InChIKeyUSBWHNGUHZHJMK-UHFFFAOYSA-N
XLogP4.37
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone?
The IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone (CID 176551377) is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone?
The canonical SMILES for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone is Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3c4c(ccc3[nH]2)CN(CC2(O)CCN(C)C2)CC4)c1N.
What is the InChIKey of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone?
The InChIKey is USBWHNGUHZHJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O3/c1-19-12-29(45-31-24(34)4-3-5-25(31)35)37-15-28(19)42-32(36)23(14-38-42)30(43)27-13-22-21-8-10-41(16-20(21)6-7-26(22)39-27)18-33(44)9-11-40(2)17-33/h3-7,12-15,39,44H,8-11,16-18,36H2,1-2H3.
What are the key properties of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone?
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone has a molecular weight of 613.67 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[7-[(3-hydroxy-1-methylpyrrolidin-3-yl)methyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-2-yl]methanone is sourced from PubChem (CID 176551377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).