4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C45H47FN10O4 — CID 176931843

IUPAC4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(-c3ccc(N4CCC(c5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
InChIInChI=1S/C45H47FN10O4/c1-51(2)44(59)37-26-36-34(25-35(40(46)41(36)48-37)30-7-5-19-54(27-30)39(58)17-23-55-20-6-18-47-55)28-10-12-31(13-11-28)53-21-14-29(15-22-53)32-8-4-9-33-42(32)52(3)50-43(33)56-24-16-38(57)49-45(56)60/h4,6-13,18,20,25-26,29,48H,5,14-17,19,21-24,27H2,1-3H3,(H,49,57,60)
InChIKeyBRJVUFMDWOJMKK-UHFFFAOYSA-N
MW810.93 g/mol
LogP6.30
Rot. Bonds9

About 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176931843) has the molecular formula C45H47FN10O4 and a molecular weight of 810.93 g/mol. Its IUPAC name is 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
PubChem CID176931843
Molecular FormulaC45H47FN10O4
Molecular Weight810.93 g/mol
Exact Mass810.38
IUPAC Name4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(-c3ccc(N4CCC(c5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
InChIInChI=1S/C45H47FN10O4/c1-51(2)44(59)37-26-36-34(25-35(40(46)41(36)48-37)30-7-5-19-54(27-30)39(58)17-23-55-20-6-18-47-55)28-10-12-31(13-11-28)53-21-14-29(15-22-53)32-8-4-9-33-42(32)52(3)50-43(33)56-24-16-38(57)49-45(56)60/h4,6-13,18,20,25-26,29,48H,5,14-17,19,21-24,27H2,1-3H3,(H,49,57,60)
InChIKeyBRJVUFMDWOJMKK-UHFFFAOYSA-N
XLogP6.30
TPSA144.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.93
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176931843) is 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(-c3ccc(N4CCC(c5cccc6c(N7CCC(=O)NC7=O)nn(C)c56)CC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.
What is the InChIKey of 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The InChIKey is BRJVUFMDWOJMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47FN10O4/c1-51(2)44(59)37-26-36-34(25-35(40(46)41(36)48-37)30-7-5-19-54(27-30)39(58)17-23-55-20-6-18-47-55)28-10-12-31(13-11-28)53-21-14-29(15-22-53)32-8-4-9-33-42(32)52(3)50-43(33)56-24-16-38(57)49-45(56)60/h4,6-13,18,20,25-26,29,48H,5,14-17,19,21-24,27H2,1-3H3,(H,49,57,60).
What are the key properties of 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 810.93 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176931843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).