2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone

C25H24F2N6O2 — CID 161426770

IUPAC2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Cc2cc(F)c3c(cnn3C)c2N2CC[C@@H](N)C2)n1
InChIInChI=1S/C25H24F2N6O2/c1-32-24-16(12-30-32)23(33-9-7-15(28)13-33)14(10-18(24)27)11-20(34)19-6-8-29-25(31-19)22-17(26)4-3-5-21(22)35-2/h3-6,8,10,12,15H,7,9,11,13,28H2,1-2H3/t15-/m1/s1
InChIKeyLVEFYPFDJARXNQ-OAHLLOKOSA-N
MW478.50 g/mol
LogP3.28
Rot. Bonds6

About 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone

2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone (PubChem CID 161426770) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
PubChem CID161426770
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Cc2cc(F)c3c(cnn3C)c2N2CC[C@@H](N)C2)n1
InChIInChI=1S/C25H24F2N6O2/c1-32-24-16(12-30-32)23(33-9-7-15(28)13-33)14(10-18(24)27)11-20(34)19-6-8-29-25(31-19)22-17(26)4-3-5-21(22)35-2/h3-6,8,10,12,15H,7,9,11,13,28H2,1-2H3/t15-/m1/s1
InChIKeyLVEFYPFDJARXNQ-OAHLLOKOSA-N
XLogP3.28
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
The IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone (CID 161426770) is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone is COc1cccc(F)c1-c1nccc(C(=O)Cc2cc(F)c3c(cnn3C)c2N2CC[C@@H](N)C2)n1.
What is the InChIKey of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
The InChIKey is LVEFYPFDJARXNQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-32-24-16(12-30-32)23(33-9-7-15(28)13-33)14(10-18(24)27)11-20(34)19-6-8-29-25(31-19)22-17(26)4-3-5-21(22)35-2/h3-6,8,10,12,15H,7,9,11,13,28H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone has a molecular weight of 478.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 161426770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).