N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide

C25H31FN6O — CID 73294162

IUPACN-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CN(CCF)C4)c3)n[nH]c2C1
InChIInChI=1S/C25H31FN6O/c1-25(2)9-8-20-21(12-25)29-30-22(20)24(33)28-19-13-27-32(16-19)23(17-6-4-3-5-7-17)18-14-31(15-18)11-10-26/h3-7,13,16,18,23H,8-12,14-15H2,1-2H3,(H,28,33)(H,29,30)
InChIKeySDIIYFQWCHUACH-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.86
Rot. Bonds7

About N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide

N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide (PubChem CID 73294162) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
PubChem CID73294162
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC NameN-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CN(CCF)C4)c3)n[nH]c2C1
InChIInChI=1S/C25H31FN6O/c1-25(2)9-8-20-21(12-25)29-30-22(20)24(33)28-19-13-27-32(16-19)23(17-6-4-3-5-7-17)18-14-31(15-18)11-10-26/h3-7,13,16,18,23H,8-12,14-15H2,1-2H3,(H,28,33)(H,29,30)
InChIKeySDIIYFQWCHUACH-UHFFFAOYSA-N
XLogP3.86
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide (CID 73294162) is N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide is CC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CN(CCF)C4)c3)n[nH]c2C1.
What is the InChIKey of N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
The InChIKey is SDIIYFQWCHUACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-25(2)9-8-20-21(12-25)29-30-22(20)24(33)28-19-13-27-32(16-19)23(17-6-4-3-5-7-17)18-14-31(15-18)11-10-26/h3-7,13,16,18,23H,8-12,14-15H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 73294162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).