2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide

C24H31FN6O2S — CID 58548685

IUPAC2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCC(F)c1ccc2c(c1)c(NCC(=O)NC1CN(C3CCC(O)(c4nccs4)CC3)C1)nn2C
InChIInChI=1S/C24H31FN6O2S/c1-15(25)16-3-4-20-19(11-16)22(29-30(20)2)27-12-21(32)28-17-13-31(14-17)18-5-7-24(33,8-6-18)23-26-9-10-34-23/h3-4,9-11,15,17-18,33H,5-8,12-14H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyHHGRCAZHAVKSSM-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.10
Rot. Bonds7

About 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide

2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 58548685) has the molecular formula C24H31FN6O2S and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide
PubChem CID58548685
Molecular FormulaC24H31FN6O2S
Molecular Weight486.62 g/mol
Exact Mass486.22
IUPAC Name2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCC(F)c1ccc2c(c1)c(NCC(=O)NC1CN(C3CCC(O)(c4nccs4)CC3)C1)nn2C
InChIInChI=1S/C24H31FN6O2S/c1-15(25)16-3-4-20-19(11-16)22(29-30(20)2)27-12-21(32)28-17-13-31(14-17)18-5-7-24(33,8-6-18)23-26-9-10-34-23/h3-4,9-11,15,17-18,33H,5-8,12-14H2,1-2H3,(H,27,29)(H,28,32)
InChIKeyHHGRCAZHAVKSSM-UHFFFAOYSA-N
XLogP3.10
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide (CID 58548685) is 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide is CC(F)c1ccc2c(c1)c(NCC(=O)NC1CN(C3CCC(O)(c4nccs4)CC3)C1)nn2C.
What is the InChIKey of 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide?
The InChIKey is HHGRCAZHAVKSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2S/c1-15(25)16-3-4-20-19(11-16)22(29-30(20)2)27-12-21(32)28-17-13-31(14-17)18-5-7-24(33,8-6-18)23-26-9-10-34-23/h3-4,9-11,15,17-18,33H,5-8,12-14H2,1-2H3,(H,27,29)(H,28,32).
What are the key properties of 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide?
2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-fluoroethyl)-1-methylindazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 58548685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).