[(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol

C20H24FN5O2 — CID 130414246

IUPAC[(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCC1(Oc2cc3c(cc2F)NN[C@H]3c2cc(N3CC[C@H](CO)C3)ncn2)CC1
InChIInChI=1S/C20H24FN5O2/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/h6-8,11-12,19,24-25,27H,2-5,9-10H2,1H3/t12-,19+/m0/s1
InChIKeyPFBYYYCXNMDNNF-HXPMCKFVSA-N
MW385.44 g/mol
LogP2.39
Rot. Bonds5

About [(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol

[(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 130414246) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is [(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID130414246
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name[(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCC1(Oc2cc3c(cc2F)NN[C@H]3c2cc(N3CC[C@H](CO)C3)ncn2)CC1
InChIInChI=1S/C20H24FN5O2/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/h6-8,11-12,19,24-25,27H,2-5,9-10H2,1H3/t12-,19+/m0/s1
InChIKeyPFBYYYCXNMDNNF-HXPMCKFVSA-N
XLogP2.39
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(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) is [(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol is CC1(Oc2cc3c(cc2F)NN[C@H]3c2cc(N3CC[C@H](CO)C3)ncn2)CC1.
What is the InChIKey of [(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is PFBYYYCXNMDNNF-HXPMCKFVSA-N. The full InChI is InChI=1S/C20H24FN5O2/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/h6-8,11-12,19,24-25,27H,2-5,9-10H2,1H3/t12-,19+/m0/s1.
What are the key properties of [(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol?
[(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 385.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-[(3R)-6-fluoro-5-(1-methylcyclopropyl)oxy-2,3-dihydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 130414246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).