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

C20H28FN7O — CID 134822891

IUPAC(2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(c2cc(C3NNC4CC(F)C(c5cnn(C)c5)CC43)ncn2)CCO1
InChIInChI=1S/C20H28FN7O/c1-12-9-28(3-4-29-12)19-7-18(22-11-23-19)20-15-5-14(13-8-24-27(2)10-13)16(21)6-17(15)25-26-20/h7-8,10-12,14-17,20,25-26H,3-6,9H2,1-2H3/t12-,14?,15?,16?,17?,20?/m0/s1
InChIKeyRTARTSVPZBOQLB-BMQYYLHXSA-N
MW401.49 g/mol
LogP1.48
Rot. Bonds3

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

(2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine (PubChem CID 134822891) has the molecular formula C20H28FN7O and a molecular weight of 401.49 g/mol. Its IUPAC name is (2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
PubChem CID134822891
Molecular FormulaC20H28FN7O
Molecular Weight401.49 g/mol
Exact Mass401.23
IUPAC Name(2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(c2cc(C3NNC4CC(F)C(c5cnn(C)c5)CC43)ncn2)CCO1
InChIInChI=1S/C20H28FN7O/c1-12-9-28(3-4-29-12)19-7-18(22-11-23-19)20-15-5-14(13-8-24-27(2)10-13)16(21)6-17(15)25-26-20/h7-8,10-12,14-17,20,25-26H,3-6,9H2,1-2H3/t12-,14?,15?,16?,17?,20?/m0/s1
InChIKeyRTARTSVPZBOQLB-BMQYYLHXSA-N
XLogP1.48
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

(2R)-4-[6-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]-2-methylmorpholine
CID 134822793
(2R)-4-[6-[5-(3-ethyloxetan-3-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 131709814
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-(methoxymethyl)morpholine
CID 131709789
4-[6-(6-fluoro-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]-2-(methoxymethyl)morpholine
CID 134822943
3-[6-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822714
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 131709775
[(3S)-1-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 131709785
4-(6-chloropyrimidin-4-yl)-2-methylmorpholine
CID 61277750
(2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 134823007
3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
CID 131709800
[4-fluoro-1-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 131709803
6-fluoro-N-[4-(1-methylpiperidin-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 156600422

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine?
The IUPAC name of (2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine (CID 134822891) is (2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine.
What is the SMILES notation for (2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine?
The canonical SMILES for (2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine is C[C@H]1CN(c2cc(C3NNC4CC(F)C(c5cnn(C)c5)CC43)ncn2)CCO1.
What is the InChIKey of (2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine?
The InChIKey is RTARTSVPZBOQLB-BMQYYLHXSA-N. The full InChI is InChI=1S/C20H28FN7O/c1-12-9-28(3-4-29-12)19-7-18(22-11-23-19)20-15-5-14(13-8-24-27(2)10-13)16(21)6-17(15)25-26-20/h7-8,10-12,14-17,20,25-26H,3-6,9H2,1-2H3/t12-,14?,15?,16?,17?,20?/m0/s1.
What are the key properties of (2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine?
(2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine has a molecular weight of 401.49 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 134822891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).