1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea

C23H21F3N8O2S — CID 88966670

IUPAC1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea
SMILESCCNC(=O)Nc1cc2c(cn1)-c1cncc(c1)-c1nnc(o1)[C@@H](C(C)C)N(F)C(F)(F)c1csc-2n1
InChIInChI=1S/C23H21F3N8O2S/c1-4-28-22(35)31-17-6-14-15(9-29-17)12-5-13(8-27-7-12)19-32-33-20(36-19)18(11(2)3)34(26)23(24,25)16-10-37-21(14)30-16/h5-11,18H,4H2,1-3H3,(H2,28,29,31,35)/t18-/m1/s1
InChIKeyAVMRHANQRIMSRU-GOSISDBHSA-N
MW530.54 g/mol
LogP5.41
Rot. Bonds3

About 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea

1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea (PubChem CID 88966670) has the molecular formula C23H21F3N8O2S and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea
PubChem CID88966670
Molecular FormulaC23H21F3N8O2S
Molecular Weight530.54 g/mol
Exact Mass530.15
IUPAC Name1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea
SMILESCCNC(=O)Nc1cc2c(cn1)-c1cncc(c1)-c1nnc(o1)[C@@H](C(C)C)N(F)C(F)(F)c1csc-2n1
InChIInChI=1S/C23H21F3N8O2S/c1-4-28-22(35)31-17-6-14-15(9-29-17)12-5-13(8-27-7-12)19-32-33-20(36-19)18(11(2)3)34(26)23(24,25)16-10-37-21(14)30-16/h5-11,18H,4H2,1-3H3,(H2,28,29,31,35)/t18-/m1/s1
InChIKeyAVMRHANQRIMSRU-GOSISDBHSA-N
XLogP5.41
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea with MolForge

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Related Compounds

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CID 67290564
1-[5-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
CID 67057605
1-ethyl-3-[5-[5-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 68640439
1-[5-[5-[5-[amino(cyclohexyl)methyl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
CID 77260260
1-ethyl-3-[5-[5-[5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 68641297
cyclohexyl N-[[5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 142704996
ethane;1-ethyl-3-[4-[4-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[5-[(2-methylpropanoylamino)carbamoyl]-3-pyridinyl]-2-pyridinyl]urea;molecular hydrogen
CID 143855035
N-cyclohexyl-2-[2-(ethylcarbamoylamino)-5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxamide
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1-ethyl-3-[5-(5-formyl-3-pyridinyl)-4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]urea
CID 87534736
N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide
CID 161409810

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea?
The IUPAC name of 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea (CID 88966670) is 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea?
The canonical SMILES for 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea is CCNC(=O)Nc1cc2c(cn1)-c1cncc(c1)-c1nnc(o1)[C@@H](C(C)C)N(F)C(F)(F)c1csc-2n1.
What is the InChIKey of 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea?
The InChIKey is AVMRHANQRIMSRU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21F3N8O2S/c1-4-28-22(35)31-17-6-14-15(9-29-17)12-5-13(8-27-7-12)19-32-33-20(36-19)18(11(2)3)34(26)23(24,25)16-10-37-21(14)30-16/h5-11,18H,4H2,1-3H3,(H2,28,29,31,35)/t18-/m1/s1.
What are the key properties of 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea?
1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea has a molecular weight of 530.54 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(6R)-7,8,8-trifluoro-6-propan-2-yl-25-oxa-11-thia-3,4,7,16,21,24-hexazapentacyclo[17.3.1.12,5.19,12.013,18]pentacosa-1(22),2,4,9,12(24),13,15,17,19(23),20-decaen-15-yl]urea is sourced from PubChem (CID 88966670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).