N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide

C22H22F3N7OS — CID 58180537

IUPACN,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
SMILESCCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C(F)(F)F)cs3)nc21
InChIInChI=1S/C22H22F3N7OS/c1-3-31-14(20(33)32(11-4-5-11)12-6-7-12)8-13-17-16(26-10-30(17)2)18(28-19(13)31)29-21-27-15(9-34-21)22(23,24)25/h8-12H,3-7H2,1-2H3,(H,27,28,29)
InChIKeyFUSGSLYBQGMJGU-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.93
Rot. Bonds6

About N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide

N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide (PubChem CID 58180537) has the molecular formula C22H22F3N7OS and a molecular weight of 489.53 g/mol. Its IUPAC name is N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide.

Molecular Properties

Compound NameN,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
PubChem CID58180537
Molecular FormulaC22H22F3N7OS
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC NameN,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
SMILESCCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C(F)(F)F)cs3)nc21
InChIInChI=1S/C22H22F3N7OS/c1-3-31-14(20(33)32(11-4-5-11)12-6-7-12)8-13-17-16(26-10-30(17)2)18(28-19(13)31)29-21-27-15(9-34-21)22(23,24)25/h8-12H,3-7H2,1-2H3,(H,27,28,29)
InChIKeyFUSGSLYBQGMJGU-UHFFFAOYSA-N
XLogP4.93
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
The IUPAC name of N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide (CID 58180537) is N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide.
What is the SMILES notation for N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
The canonical SMILES for N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide is CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C(F)(F)F)cs3)nc21.
What is the InChIKey of N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
The InChIKey is FUSGSLYBQGMJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7OS/c1-3-31-14(20(33)32(11-4-5-11)12-6-7-12)8-13-17-16(26-10-30(17)2)18(28-19(13)31)29-21-27-15(9-34-21)22(23,24)25/h8-12H,3-7H2,1-2H3,(H,27,28,29).
What are the key properties of N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide has a molecular weight of 489.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclopropyl-10-ethyl-3-methyl-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide is sourced from PubChem (CID 58180537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).