2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

C37H35FN8O2 — CID 146187617

IUPAC2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(-c4cccc(OC5CCNC5)c4)nc4c(C(C)C)cnn34)nccc2c1
InChIInChI=1S/C37H35FN8O2/c1-22(2)32-21-42-46-35(32)44-34(25-8-6-9-28(18-25)48-29-14-15-39-20-29)45-37(46)41-19-26-7-4-5-10-30(26)33-31-12-11-27(43-36(47)23(3)38)17-24(31)13-16-40-33/h4-13,16-18,21-22,29,39H,3,14-15,19-20H2,1-2H3,(H,43,47)(H,41,44,45)
InChIKeyBLJBHPRCNMWNIP-UHFFFAOYSA-N
MW642.74 g/mol
LogP6.90
Rot. Bonds10

About 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 146187617) has the molecular formula C37H35FN8O2 and a molecular weight of 642.74 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
PubChem CID146187617
Molecular FormulaC37H35FN8O2
Molecular Weight642.74 g/mol
Exact Mass642.29
IUPAC Name2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(-c4cccc(OC5CCNC5)c4)nc4c(C(C)C)cnn34)nccc2c1
InChIInChI=1S/C37H35FN8O2/c1-22(2)32-21-42-46-35(32)44-34(25-8-6-9-28(18-25)48-29-14-15-39-20-29)45-37(46)41-19-26-7-4-5-10-30(26)33-31-12-11-27(43-36(47)23(3)38)17-24(31)13-16-40-33/h4-13,16-18,21-22,29,39H,3,14-15,19-20H2,1-2H3,(H,43,47)(H,41,44,45)
InChIKeyBLJBHPRCNMWNIP-UHFFFAOYSA-N
XLogP6.90
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 146187617) is 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(-c4cccc(OC5CCNC5)c4)nc4c(C(C)C)cnn34)nccc2c1.
What is the InChIKey of 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
The InChIKey is BLJBHPRCNMWNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN8O2/c1-22(2)32-21-42-46-35(32)44-34(25-8-6-9-28(18-25)48-29-14-15-39-20-29)45-37(46)41-19-26-7-4-5-10-30(26)33-31-12-11-27(43-36(47)23(3)38)17-24(31)13-16-40-33/h4-13,16-18,21-22,29,39H,3,14-15,19-20H2,1-2H3,(H,43,47)(H,41,44,45).
What are the key properties of 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 642.74 g/mol, XLogP of 6.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[2-[[[8-propan-2-yl-2-(3-pyrrolidin-3-yloxyphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 146187617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).