[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone

C22H22F3N5O — CID 170965214

IUPAC[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone
SMILESC[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)c1ccnn1-c1ccccc1
InChIInChI=1S/C22H22F3N5O/c1-16-10-12-28(20-8-7-17(15-26-20)22(23,24)25)13-14-29(16)21(31)19-9-11-27-30(19)18-5-3-2-4-6-18/h2-9,11,15-16H,10,12-14H2,1H3/t16-/m1/s1
InChIKeySQRJVLHDIASMLX-MRXNPFEDSA-N
MW429.45 g/mol
LogP4.03
Rot. Bonds3

About [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone

[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone (PubChem CID 170965214) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone
PubChem CID170965214
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone
SMILESC[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)c1ccnn1-c1ccccc1
InChIInChI=1S/C22H22F3N5O/c1-16-10-12-28(20-8-7-17(15-26-20)22(23,24)25)13-14-29(16)21(31)19-9-11-27-30(19)18-5-3-2-4-6-18/h2-9,11,15-16H,10,12-14H2,1H3/t16-/m1/s1
InChIKeySQRJVLHDIASMLX-MRXNPFEDSA-N
XLogP4.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone?
The IUPAC name of [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone (CID 170965214) is [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone is C[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)CCN1C(=O)c1ccnn1-c1ccccc1.
What is the InChIKey of [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone?
The InChIKey is SQRJVLHDIASMLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-16-10-12-28(20-8-7-17(15-26-20)22(23,24)25)13-14-29(16)21(31)19-9-11-27-30(19)18-5-3-2-4-6-18/h2-9,11,15-16H,10,12-14H2,1H3/t16-/m1/s1.
What are the key properties of [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone?
[(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone has a molecular weight of 429.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(2-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 170965214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).