4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide

C21H21ClF3N7O2 — CID 166884013

IUPAC4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCOC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1C(=O)NC(C)C(F)(F)F
InChIInChI=1S/C21H21ClF3N7O2/c1-10(21(23,24)25)27-19(33)12-5-4-11(8-16(12)34-3)18-29-20(32(2)31-18)28-15-7-6-14-13(17(15)22)9-26-30-14/h4-7,9-10,16H,8H2,1-3H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyUOBLWTOTOWWRCX-UHFFFAOYSA-N
MW495.89 g/mol
LogP3.88
Rot. Bonds6

About 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 166884013) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID166884013
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC Name4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCOC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1C(=O)NC(C)C(F)(F)F
InChIInChI=1S/C21H21ClF3N7O2/c1-10(21(23,24)25)27-19(33)12-5-4-11(8-16(12)34-3)18-29-20(32(2)31-18)28-15-7-6-14-13(17(15)22)9-26-30-14/h4-7,9-10,16H,8H2,1-3H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyUOBLWTOTOWWRCX-UHFFFAOYSA-N
XLogP3.88
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide (CID 166884013) is 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide is COC1CC(c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)=CC=C1C(=O)NC(C)C(F)(F)F.
What is the InChIKey of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is UOBLWTOTOWWRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c1-10(21(23,24)25)27-19(33)12-5-4-11(8-16(12)34-3)18-29-20(32(2)31-18)28-15-7-6-14-13(17(15)22)9-26-30-14/h4-7,9-10,16H,8H2,1-3H3,(H,26,30)(H,27,33)(H,28,29,31).
What are the key properties of 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide?
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 495.89 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-6-methoxy-N-(1,1,1-trifluoropropan-2-yl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 166884013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).