5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C27H21F3N6O2S — CID 70694645

IUPAC5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)s3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N6O2S/c1-14-12-36(13-31-14)19-10-17(27(28,29)30)9-18(11-19)32-26(38)23-7-6-22(39-23)16-4-5-20-21(8-16)34-35-24(20)33-25(37)15-2-3-15/h4-13,15H,2-3H2,1H3,(H,32,38)(H2,33,34,35,37)
InChIKeyUPWFQYHRAVOPDZ-UHFFFAOYSA-N
MW550.57 g/mol
LogP6.41
Rot. Bonds6

About 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 70694645) has the molecular formula C27H21F3N6O2S and a molecular weight of 550.57 g/mol. Its IUPAC name is 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID70694645
Molecular FormulaC27H21F3N6O2S
Molecular Weight550.57 g/mol
Exact Mass550.14
IUPAC Name5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)s3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N6O2S/c1-14-12-36(13-31-14)19-10-17(27(28,29)30)9-18(11-19)32-26(38)23-7-6-22(39-23)16-4-5-20-21(8-16)34-35-24(20)33-25(37)15-2-3-15/h4-13,15H,2-3H2,1H3,(H,32,38)(H2,33,34,35,37)
InChIKeyUPWFQYHRAVOPDZ-UHFFFAOYSA-N
XLogP6.41
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 70694645) is 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is Cc1cn(-c2cc(NC(=O)c3ccc(-c4ccc5c(NC(=O)C6CC6)n[nH]c5c4)s3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is UPWFQYHRAVOPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2S/c1-14-12-36(13-31-14)19-10-17(27(28,29)30)9-18(11-19)32-26(38)23-7-6-22(39-23)16-4-5-20-21(8-16)34-35-24(20)33-25(37)15-2-3-15/h4-13,15H,2-3H2,1H3,(H,32,38)(H2,33,34,35,37).
What are the key properties of 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 550.57 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 70694645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).