[(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

C20H30FN5O2 — CID 131709785

IUPAC[(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
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CC[C@H](CO)C3)ncn2)CC1
InChIInChI=1S/C20H30FN5O2/c1-20(3-4-20)28-17-6-13-15(7-14(17)21)24-25-19(13)16-8-18(23-11-22-16)26-5-2-12(9-26)10-27/h8,11-15,17,19,24-25,27H,2-7,9-10H2,1H3/t12-,13?,14?,15?,17?,19?/m0/s1
InChIKeyPFCOJJQQZIGBCK-BQGQNMDNSA-N
MW391.49 g/mol
LogP1.50
Rot. Bonds5

About [(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

[(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 (PubChem CID 131709785) has the molecular formula C20H30FN5O2 and a molecular weight of 391.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131709785
Molecular FormulaC20H30FN5O2
Molecular Weight391.49 g/mol
Exact Mass391.24
IUPAC Name[(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
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CC[C@H](CO)C3)ncn2)CC1
InChIInChI=1S/C20H30FN5O2/c1-20(3-4-20)28-17-6-13-15(7-14(17)21)24-25-19(13)16-8-18(23-11-22-16)26-5-2-12(9-26)10-27/h8,11-15,17,19,24-25,27H,2-7,9-10H2,1H3/t12-,13?,14?,15?,17?,19?/m0/s1
InChIKeyPFCOJJQQZIGBCK-BQGQNMDNSA-N
XLogP1.50
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[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
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-[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
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
5-(1-methylcyclopropyl)oxy-3-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709633
[(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 130414246
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
5-(1-methylcyclopropyl)oxy-3-[6-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709767
(3R)-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidin-3-amine
CID 134822753
2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
CID 131709766
(2S,3S,4S)-2-methyl-1-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 131709834
9-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane
CID 131709720

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(OC2CC3C(CC2F)NNC3c2cc(N3CC[C@H](CO)C3)ncn2)CC1.
What is the InChIKey of [(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?
The InChIKey is PFCOJJQQZIGBCK-BQGQNMDNSA-N. The full InChI is InChI=1S/C20H30FN5O2/c1-20(3-4-20)28-17-6-13-15(7-14(17)21)24-25-19(13)16-8-18(23-11-22-16)26-5-2-12(9-26)10-27/h8,11-15,17,19,24-25,27H,2-7,9-10H2,1H3/t12-,13?,14?,15?,17?,19?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 391.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131709785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).