2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide

C33H37FN8O3 — CID 170599237

IUPAC2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide
SMILESC=C(F)C(=O)N(C)c1cccc(C(=O)N2CCc3c(CNc4nc(O[C@@H]5CCCNC5)nc5c(C(C)C)cnn45)cccc32)c1
InChIInChI=1S/C33H37FN8O3/c1-20(2)27-19-37-42-29(27)38-33(45-25-11-7-14-35-18-25)39-32(42)36-17-23-9-6-12-28-26(23)13-15-41(28)31(44)22-8-5-10-24(16-22)40(4)30(43)21(3)34/h5-6,8-10,12,16,19-20,25,35H,3,7,11,13-15,17-18H2,1-2,4H3,(H,36,38,39)/t25-/m1/s1
InChIKeyLNDNLQQTLUPRRG-RUZDIDTESA-N
MW612.71 g/mol
LogP4.64
Rot. Bonds9

About 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide

2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 170599237) has the molecular formula C33H37FN8O3 and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide
PubChem CID170599237
Molecular FormulaC33H37FN8O3
Molecular Weight612.71 g/mol
Exact Mass612.30
IUPAC Name2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide
SMILESC=C(F)C(=O)N(C)c1cccc(C(=O)N2CCc3c(CNc4nc(O[C@@H]5CCCNC5)nc5c(C(C)C)cnn45)cccc32)c1
InChIInChI=1S/C33H37FN8O3/c1-20(2)27-19-37-42-29(27)38-33(45-25-11-7-14-35-18-25)39-32(42)36-17-23-9-6-12-28-26(23)13-15-41(28)31(44)22-8-5-10-24(16-22)40(4)30(43)21(3)34/h5-6,8-10,12,16,19-20,25,35H,3,7,11,13-15,17-18H2,1-2,4H3,(H,36,38,39)/t25-/m1/s1
InChIKeyLNDNLQQTLUPRRG-RUZDIDTESA-N
XLogP4.64
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.71
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide (CID 170599237) is 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide is C=C(F)C(=O)N(C)c1cccc(C(=O)N2CCc3c(CNc4nc(O[C@@H]5CCCNC5)nc5c(C(C)C)cnn45)cccc32)c1.
What is the InChIKey of 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is LNDNLQQTLUPRRG-RUZDIDTESA-N. The full InChI is InChI=1S/C33H37FN8O3/c1-20(2)27-19-37-42-29(27)38-33(45-25-11-7-14-35-18-25)39-32(42)36-17-23-9-6-12-28-26(23)13-15-41(28)31(44)22-8-5-10-24(16-22)40(4)30(43)21(3)34/h5-6,8-10,12,16,19-20,25,35H,3,7,11,13-15,17-18H2,1-2,4H3,(H,36,38,39)/t25-/m1/s1.
What are the key properties of 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide?
2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 612.71 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-N-[3-[4-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 170599237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).