2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide

C29H38FN5O2 — CID 58548742

IUPAC2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(C)(C)F)cc45)C3)CC2)cc1
InChIInChI=1S/C29H38FN5O2/c1-19-5-7-20(8-6-19)29(37)13-11-23(12-14-29)35-17-22(18-35)32-26(36)16-31-27-24-15-21(28(2,3)30)9-10-25(24)34(4)33-27/h5-10,15,22-23,37H,11-14,16-18H2,1-4H3,(H,31,33)(H,32,36)
InChIKeyLXUULSYIPIXLJF-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.13
Rot. Bonds7

About 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide

2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 58548742) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide
PubChem CID58548742
Molecular FormulaC29H38FN5O2
Molecular Weight507.65 g/mol
Exact Mass507.30
IUPAC Name2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(C)(C)F)cc45)C3)CC2)cc1
InChIInChI=1S/C29H38FN5O2/c1-19-5-7-20(8-6-19)29(37)13-11-23(12-14-29)35-17-22(18-35)32-26(36)16-31-27-24-15-21(28(2,3)30)9-10-25(24)34(4)33-27/h5-10,15,22-23,37H,11-14,16-18H2,1-4H3,(H,31,33)(H,32,36)
InChIKeyLXUULSYIPIXLJF-UHFFFAOYSA-N
XLogP4.13
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide (CID 58548742) is 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide is Cc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(C)(C)F)cc45)C3)CC2)cc1.
What is the InChIKey of 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide?
The InChIKey is LXUULSYIPIXLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-19-5-7-20(8-6-19)29(37)13-11-23(12-14-29)35-17-22(18-35)32-26(36)16-31-27-24-15-21(28(2,3)30)9-10-25(24)34(4)33-27/h5-10,15,22-23,37H,11-14,16-18H2,1-4H3,(H,31,33)(H,32,36).
What are the key properties of 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide?
2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 507.65 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluoropropan-2-yl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 58548742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).