3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole

C18H18F3N5O — CID 78323412

IUPAC3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1cc2c(-c3cc(N4C[C@H](F)[C@@H](F)C4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C18H18F3N5O/c1-9(2)27-16-3-10-14(4-11(16)19)24-25-18(10)15-5-17(23-8-22-15)26-6-12(20)13(21)7-26/h3-5,8-9,12-13H,6-7H2,1-2H3,(H,24,25)/t12-,13-/m0/s1
InChIKeyIMJURGWCWXFRFC-STQMWFEESA-N
MW377.37 g/mol
LogP3.44
Rot. Bonds4

About 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole

3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (PubChem CID 78323412) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.

Molecular Properties

Compound Name3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
PubChem CID78323412
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1cc2c(-c3cc(N4C[C@H](F)[C@@H](F)C4)ncn3)n[nH]c2cc1F
InChIInChI=1S/C18H18F3N5O/c1-9(2)27-16-3-10-14(4-11(16)19)24-25-18(10)15-5-17(23-8-22-15)26-6-12(20)13(21)7-26/h3-5,8-9,12-13H,6-7H2,1-2H3,(H,24,25)/t12-,13-/m0/s1
InChIKeyIMJURGWCWXFRFC-STQMWFEESA-N
XLogP3.44
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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MLi-2
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N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
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6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-(propoxyimino)methyl]pyrimidin-4-amine
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5-[(1E)-(butoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646054
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-en-1-yloxy)imino]methyl]pyrimidin-4-amine
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6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-yn-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646056
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-[(benzyloxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646058
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-{[2-(methylamino)ethoxy]imino}methyl]pyrimidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The IUPAC name of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole (CID 78323412) is 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole.
What is the SMILES notation for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The canonical SMILES for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole is CC(C)Oc1cc2c(-c3cc(N4C[C@H](F)[C@@H](F)C4)ncn3)n[nH]c2cc1F.
What is the InChIKey of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
The InChIKey is IMJURGWCWXFRFC-STQMWFEESA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-9(2)27-16-3-10-14(4-11(16)19)24-25-18(10)15-5-17(23-8-22-15)26-6-12(20)13(21)7-26/h3-5,8-9,12-13H,6-7H2,1-2H3,(H,24,25)/t12-,13-/m0/s1.
What are the key properties of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole?
3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole has a molecular weight of 377.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-indazole is sourced from PubChem (CID 78323412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).