trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C19H26F5N3O4 — CID 167955466

IUPACtrans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCn1nc2c(c1CN[C@@H]1CC[C@@H](C(=O)O)CCC1(F)F)CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25F2N3O2.C2HF3O2/c1-22-14(12-4-2-3-5-13(12)21-22)10-20-15-7-6-11(16(23)24)8-9-17(15,18)19;3-2(4,5)1(6)7/h11,15,20H,2-10H2,1H3,(H,23,24);(H,6,7)/t11-,15-;/m1./s1
InChIKeyIZOBAKKULMCUAD-GPKQSYPGSA-N
MW455.42 g/mol
LogP3.30
Rot. Bonds4

About trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid

trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167955466) has the molecular formula C19H26F5N3O4 and a molecular weight of 455.42 g/mol. Its IUPAC name is trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167955466
Molecular FormulaC19H26F5N3O4
Molecular Weight455.42 g/mol
Exact Mass455.18
IUPAC Nametrans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCn1nc2c(c1CN[C@@H]1CC[C@@H](C(=O)O)CCC1(F)F)CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25F2N3O2.C2HF3O2/c1-22-14(12-4-2-3-5-13(12)21-22)10-20-15-7-6-11(16(23)24)8-9-17(15,18)19;3-2(4,5)1(6)7/h11,15,20H,2-10H2,1H3,(H,23,24);(H,6,7)/t11-,15-;/m1./s1
InChIKeyIZOBAKKULMCUAD-GPKQSYPGSA-N
XLogP3.30
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167955466) is trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cn1nc2c(c1CN[C@@H]1CC[C@@H](C(=O)O)CCC1(F)F)CCCC2.O=C(O)C(F)(F)F.
What is the InChIKey of trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IZOBAKKULMCUAD-GPKQSYPGSA-N. The full InChI is InChI=1S/C17H25F2N3O2.C2HF3O2/c1-22-14(12-4-2-3-5-13(12)21-22)10-20-15-7-6-11(16(23)24)8-9-17(15,18)19;3-2(4,5)1(6)7/h11,15,20H,2-10H2,1H3,(H,23,24);(H,6,7)/t11-,15-;/m1./s1.
What are the key properties of trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 455.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,5R)-4,4-difluoro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methylamino]cycloheptane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167955466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).