6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C20H27F2N7 — CID 134822882

IUPAC6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CC[C@H](CF)C3)ncn2)cn1
InChIInChI=1S/C20H27F2N7/c1-28-10-13(8-25-28)14-4-15-17(5-16(14)22)26-27-20(15)18-6-19(24-11-23-18)29-3-2-12(7-21)9-29/h6,8,10-12,14-17,20,26-27H,2-5,7,9H2,1H3/t12-,14?,15?,16?,17?,20?/m1/s1
InChIKeyXCWCURDWJQBRQK-DAFVDEOWSA-N
MW403.48 g/mol
LogP2.06
Rot. Bonds4

About 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 134822882) has the molecular formula C20H27F2N7 and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134822882
Molecular FormulaC20H27F2N7
Molecular Weight403.48 g/mol
Exact Mass403.23
IUPAC Name6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CC[C@H](CF)C3)ncn2)cn1
InChIInChI=1S/C20H27F2N7/c1-28-10-13(8-25-28)14-4-15-17(5-16(14)22)26-27-20(15)18-6-19(24-11-23-18)29-3-2-12(7-21)9-29/h6,8,10-12,14-17,20,26-27H,2-5,7,9H2,1H3/t12-,14?,15?,16?,17?,20?/m1/s1
InChIKeyXCWCURDWJQBRQK-DAFVDEOWSA-N
XLogP2.06
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134822882) is 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is Cn1cc(C2CC3C(CC2F)NNC3c2cc(N3CC[C@H](CF)C3)ncn2)cn1.
What is the InChIKey of 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is XCWCURDWJQBRQK-DAFVDEOWSA-N. The full InChI is InChI=1S/C20H27F2N7/c1-28-10-13(8-25-28)14-4-15-17(5-16(14)22)26-27-20(15)18-6-19(24-11-23-18)29-3-2-12(7-21)9-29/h6,8,10-12,14-17,20,26-27H,2-5,7,9H2,1H3/t12-,14?,15?,16?,17?,20?/m1/s1.
What are the key properties of 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 403.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 134822882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).