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

C20H28FN7O — CID 134822885

IUPAC[(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CC[C@H](CO)C3)ncn2)cn1
InChIInChI=1S/C20H28FN7O/c1-27-9-13(7-24-27)14-4-15-17(5-16(14)21)25-26-20(15)18-6-19(23-11-22-18)28-3-2-12(8-28)10-29/h6-7,9,11-12,14-17,20,25-26,29H,2-5,8,10H2,1H3/t12-,14?,15?,16?,17?,20?/m0/s1
InChIKeyUJAFFRZQWLRHQX-BMQYYLHXSA-N
MW401.49 g/mol
LogP1.08
Rot. Bonds4

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

[(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 134822885) has the molecular formula C20H28FN7O and a molecular weight of 401.49 g/mol. Its IUPAC name is [(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID134822885
Molecular FormulaC20H28FN7O
Molecular Weight401.49 g/mol
Exact Mass401.23
IUPAC Name[(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CC[C@H](CO)C3)ncn2)cn1
InChIInChI=1S/C20H28FN7O/c1-27-9-13(7-24-27)14-4-15-17(5-16(14)21)25-26-20(15)18-6-19(23-11-22-18)28-3-2-12(8-28)10-29/h6-7,9,11-12,14-17,20,25-26,29H,2-5,8,10H2,1H3/t12-,14?,15?,16?,17?,20?/m0/s1
InChIKeyUJAFFRZQWLRHQX-BMQYYLHXSA-N
XLogP1.08
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
CID 129012678
7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 129012679
7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 134822881
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
3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822883
[(3R)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 134822884
3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822886
1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 134822887
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]-1,4-thiazinane 1-oxide
CID 134822888
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]-1-methylpiperazin-2-one
CID 134822889
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822890
(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol (CID 134822885) is [(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol is Cn1cc(C2CC3C(CC2F)NNC3c2cc(N3CC[C@H](CO)C3)ncn2)cn1.
What is the InChIKey of [(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is UJAFFRZQWLRHQX-BMQYYLHXSA-N. The full InChI is InChI=1S/C20H28FN7O/c1-27-9-13(7-24-27)14-4-15-17(5-16(14)21)25-26-20(15)18-6-19(23-11-22-18)28-3-2-12(8-28)10-29/h6-7,9,11-12,14-17,20,25-26,29H,2-5,8,10H2,1H3/t12-,14?,15?,16?,17?,20?/m0/s1.
What are the key properties of [(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
[(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 401.49 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 134822885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).