3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole

C19H19F2N7 — CID 144696945

IUPAC3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole
SMILESCn1cc(C2=CCC3NN=C(c4cc(N5CCC(F)(F)C5)ncn4)C3=C2)cn1
InChIInChI=1S/C19H19F2N7/c1-27-9-13(8-24-27)12-2-3-15-14(6-12)18(26-25-15)16-7-17(23-11-22-16)28-5-4-19(20,21)10-28/h2,6-9,11,15,25H,3-5,10H2,1H3
InChIKeyGTCVQTSEZKJWRV-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.15
Rot. Bonds3

About 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole

3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole (PubChem CID 144696945) has the molecular formula C19H19F2N7 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole.

Molecular Properties

Compound Name3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole
PubChem CID144696945
Molecular FormulaC19H19F2N7
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole
SMILESCn1cc(C2=CCC3NN=C(c4cc(N5CCC(F)(F)C5)ncn4)C3=C2)cn1
InChIInChI=1S/C19H19F2N7/c1-27-9-13(8-24-27)12-2-3-15-14(6-12)18(26-25-15)16-7-17(23-11-22-16)28-5-4-19(20,21)10-28/h2,6-9,11,15,25H,3-5,10H2,1H3
InChIKeyGTCVQTSEZKJWRV-UHFFFAOYSA-N
XLogP2.15
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole?
The IUPAC name of 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole (CID 144696945) is 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole.
What is the SMILES notation for 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole?
The canonical SMILES for 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole is Cn1cc(C2=CCC3NN=C(c4cc(N5CCC(F)(F)C5)ncn4)C3=C2)cn1.
What is the InChIKey of 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole?
The InChIKey is GTCVQTSEZKJWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N7/c1-27-9-13(8-24-27)12-2-3-15-14(6-12)18(26-25-15)16-7-17(23-11-22-16)28-5-4-19(20,21)10-28/h2,6-9,11,15,25H,3-5,10H2,1H3.
What are the key properties of 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole?
3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole has a molecular weight of 383.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-7,7a-dihydro-1H-indazole is sourced from PubChem (CID 144696945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).