ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate

C23H29F3N6O4 — CID 54756045

IUPACethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H29F3N6O4/c1-2-36-21(34)13-3-6-16(7-4-13)31-11-15(12-31)29-19(33)10-28-20-17-9-14(23(24,25)26)5-8-18(17)32(30-20)22(27)35/h5,8-9,13,15-16H,2-4,6-7,10-12H2,1H3,(H2,27,35)(H,28,30)(H,29,33)
InChIKeyBSPCGOZVENCINN-UHFFFAOYSA-N
MW510.52 g/mol
LogP2.32
Rot. Bonds7

About ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 54756045) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
PubChem CID54756045
Molecular FormulaC23H29F3N6O4
Molecular Weight510.52 g/mol
Exact Mass510.22
IUPAC Nameethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H29F3N6O4/c1-2-36-21(34)13-3-6-16(7-4-13)31-11-15(12-31)29-19(33)10-28-20-17-9-14(23(24,25)26)5-8-18(17)32(30-20)22(27)35/h5,8-9,13,15-16H,2-4,6-7,10-12H2,1H3,(H2,27,35)(H,28,30)(H,29,33)
InChIKeyBSPCGOZVENCINN-UHFFFAOYSA-N
XLogP2.32
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate (CID 54756045) is ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is BSPCGOZVENCINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-2-36-21(34)13-3-6-16(7-4-13)31-11-15(12-31)29-19(33)10-28-20-17-9-14(23(24,25)26)5-8-18(17)32(30-20)22(27)35/h5,8-9,13,15-16H,2-4,6-7,10-12H2,1H3,(H2,27,35)(H,28,30)(H,29,33).
What are the key properties of ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-[[1-carbamoyl-5-(trifluoromethyl)indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54756045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).