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

C44H47FN10O4 — CID 176932510

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

4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide (PubChem CID 176932510) has the molecular formula C44H47FN10O4 and a molecular weight of 798.92 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
• PubChem CID: 176932510
• Molecular Formula: C44H47FN10O4
• Molecular Weight: 798.92 g/mol
• Exact Mass: 798.38
• IUPAC Name: 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2c(-c3ccc(N4CCC(n5ncc6c(N7CCC(=O)NC7=O)cccc65)CC4)cc3)cc([C@H]3CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
• InChI: InChI=1S/C44H47FN10O4/c1-50(2)43(58)36-25-34-32(24-33(41(45)42(34)48-36)29-6-4-18-52(27-29)40(57)16-22-53-19-5-17-46-53)28-9-11-30(12-10-28)51-20-13-31(14-21-51)55-38-8-3-7-37(35(38)26-47-55)54-23-15-39(56)49-44(54)59/h3,5,7-12,17,19,24-26,29,31,48H,4,6,13-16,18,20-23,27H2,1-2H3,(H,49,56,59)/t29-/m0/s1
• InChIKey: NKLXBVCZPPILAK-LJAQVGFWSA-N
• XLogP: 6.31
• TPSA: 144.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.92
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide (CID 176932510) is 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(-c3ccc(N4CCC(n5ncc6c(N7CCC(=O)NC7=O)cccc65)CC4)cc3)cc([C@H]3CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.

What is the InChIKey of 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide?

The InChIKey is NKLXBVCZPPILAK-LJAQVGFWSA-N. The full InChI is InChI=1S/C44H47FN10O4/c1-50(2)43(58)36-25-34-32(24-33(41(45)42(34)48-36)29-6-4-18-52(27-29)40(57)16-22-53-19-5-17-46-53)28-9-11-30(12-10-28)51-20-13-31(14-21-51)55-38-8-3-7-37(35(38)26-47-55)54-23-15-39(56)49-44(54)59/h3,5,7-12,17,19,24-26,29,31,48H,4,6,13-16,18,20-23,27H2,1-2H3,(H,49,56,59)/t29-/m0/s1.

What are the key properties of 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide?

4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 798.92 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176932510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).