2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C30H32F3N9O3 — CID 71556652

IUPAC2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCC3CCN(c4ncc(-c5noc(C(F)(F)F)n5)cn4)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C30H32F3N9O3/c1-16-24-22(11-29(2,3)12-23(24)43)42(39-16)19-4-5-20(25(34)44)21(10-19)35-13-17-6-8-41(9-7-17)28-36-14-18(15-37-28)26-38-27(45-40-26)30(31,32)33/h4-5,10,14-15,17,35H,6-9,11-13H2,1-3H3,(H2,34,44)
InChIKeyAYMQBJWQVKVQKX-UHFFFAOYSA-N
MW623.64 g/mol
LogP4.62
Rot. Bonds7

About 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 71556652) has the molecular formula C30H32F3N9O3 and a molecular weight of 623.64 g/mol. Its IUPAC name is 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID71556652
Molecular FormulaC30H32F3N9O3
Molecular Weight623.64 g/mol
Exact Mass623.26
IUPAC Name2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NCC3CCN(c4ncc(-c5noc(C(F)(F)F)n5)cn4)CC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C30H32F3N9O3/c1-16-24-22(11-29(2,3)12-23(24)43)42(39-16)19-4-5-20(25(34)44)21(10-19)35-13-17-6-8-41(9-7-17)28-36-14-18(15-37-28)26-38-27(45-40-26)30(31,32)33/h4-5,10,14-15,17,35H,6-9,11-13H2,1-3H3,(H2,34,44)
InChIKeyAYMQBJWQVKVQKX-UHFFFAOYSA-N
XLogP4.62
TPSA157.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 71556652) is 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NCC3CCN(c4ncc(-c5noc(C(F)(F)F)n5)cn4)CC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is AYMQBJWQVKVQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O3/c1-16-24-22(11-29(2,3)12-23(24)43)42(39-16)19-4-5-20(25(34)44)21(10-19)35-13-17-6-8-41(9-7-17)28-36-14-18(15-37-28)26-38-27(45-40-26)30(31,32)33/h4-5,10,14-15,17,35H,6-9,11-13H2,1-3H3,(H2,34,44).
What are the key properties of 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 623.64 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]methylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 71556652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).