(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone

C23H21F2N5O — CID 118960328

IUPAC(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
SMILESCn1cc(-c2ccc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C23H21F2N5O/c1-29-13-18(12-26-29)16-4-2-15(3-5-16)10-21-19-11-17(6-7-20(19)27-28-21)22(31)30-9-8-23(24,25)14-30/h2-7,11-13H,8-10,14H2,1H3,(H,27,28)
InChIKeyCPFVIABLSKKULA-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.04
Rot. Bonds4

About (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone (PubChem CID 118960328) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
PubChem CID118960328
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
SMILESCn1cc(-c2ccc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C23H21F2N5O/c1-29-13-18(12-26-29)16-4-2-15(3-5-16)10-21-19-11-17(6-7-20(19)27-28-21)22(31)30-9-8-23(24,25)14-30/h2-7,11-13H,8-10,14H2,1H3,(H,27,28)
InChIKeyCPFVIABLSKKULA-UHFFFAOYSA-N
XLogP4.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone (CID 118960328) is (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone is Cn1cc(-c2ccc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)cc2)cn1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
The InChIKey is CPFVIABLSKKULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-29-13-18(12-26-29)16-4-2-15(3-5-16)10-21-19-11-17(6-7-20(19)27-28-21)22(31)30-9-8-23(24,25)14-30/h2-7,11-13H,8-10,14H2,1H3,(H,27,28).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone has a molecular weight of 421.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone is sourced from PubChem (CID 118960328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).