3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole

C19H20FN5O — CID 78320517

IUPAC3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CC[C@H](F)C5)ncn4)c3c2)CC1
InChIInChI=1S/C19H20FN5O/c1-19(5-6-19)26-13-2-3-15-14(8-13)18(24-23-15)16-9-17(22-11-21-16)25-7-4-12(20)10-25/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeySVLGXGRNASWIOT-LBPRGKRZSA-N
MW353.40 g/mol
LogP3.50
Rot. Bonds4

About 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole

3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole (PubChem CID 78320517) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole.

Molecular Properties

Compound Name3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
PubChem CID78320517
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CC[C@H](F)C5)ncn4)c3c2)CC1
InChIInChI=1S/C19H20FN5O/c1-19(5-6-19)26-13-2-3-15-14(8-13)18(24-23-15)16-9-17(22-11-21-16)25-7-4-12(20)10-25/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeySVLGXGRNASWIOT-LBPRGKRZSA-N
XLogP3.50
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
The IUPAC name of 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole (CID 78320517) is 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole.
What is the SMILES notation for 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
The canonical SMILES for 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole is CC1(Oc2ccc3[nH]nc(-c4cc(N5CC[C@H](F)C5)ncn4)c3c2)CC1.
What is the InChIKey of 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
The InChIKey is SVLGXGRNASWIOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-19(5-6-19)26-13-2-3-15-14(8-13)18(24-23-15)16-9-17(22-11-21-16)25-7-4-12(20)10-25/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole?
3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole has a molecular weight of 353.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole is sourced from PubChem (CID 78320517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).