8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

C25H26F3N7O2S — CID 121352331

IUPAC8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(-c3cnc(C4CC4)s3)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C25H26F3N7O2S/c1-13(25(26,27)28)31-22(36)17-4-5-18-21(32-17)35(16-7-9-34(18)12-16)24(37)33-20-10-15(6-8-29-20)19-11-30-23(38-19)14-2-3-14/h4-6,8,10-11,13-14,16-17,32H,2-3,7,9,12H2,1H3,(H,31,36)(H,29,33,37)/t13-,16?,17?/m1/s1
InChIKeyPIVWJZYCEGLCAS-NVPAJSRCSA-N
MW545.59 g/mol
LogP3.77
Rot. Bonds5

About 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (PubChem CID 121352331) has the molecular formula C25H26F3N7O2S and a molecular weight of 545.59 g/mol. Its IUPAC name is 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
PubChem CID121352331
Molecular FormulaC25H26F3N7O2S
Molecular Weight545.59 g/mol
Exact Mass545.18
IUPAC Name8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(-c3cnc(C4CC4)s3)ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C25H26F3N7O2S/c1-13(25(26,27)28)31-22(36)17-4-5-18-21(32-17)35(16-7-9-34(18)12-16)24(37)33-20-10-15(6-8-29-20)19-11-30-23(38-19)14-2-3-14/h4-6,8,10-11,13-14,16-17,32H,2-3,7,9,12H2,1H3,(H,31,36)(H,29,33,37)/t13-,16?,17?/m1/s1
InChIKeyPIVWJZYCEGLCAS-NVPAJSRCSA-N
XLogP3.77
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The IUPAC name of 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (CID 121352331) is 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The canonical SMILES for 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is C[C@@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(-c3cnc(C4CC4)s3)ccn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The InChIKey is PIVWJZYCEGLCAS-NVPAJSRCSA-N. The full InChI is InChI=1S/C25H26F3N7O2S/c1-13(25(26,27)28)31-22(36)17-4-5-18-21(32-17)35(16-7-9-34(18)12-16)24(37)33-20-10-15(6-8-29-20)19-11-30-23(38-19)14-2-3-14/h4-6,8,10-11,13-14,16-17,32H,2-3,7,9,12H2,1H3,(H,31,36)(H,29,33,37)/t13-,16?,17?/m1/s1.
What are the key properties of 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide has a molecular weight of 545.59 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is sourced from PubChem (CID 121352331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).