2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid

C25H29FN6O3 — CID 155347117

IUPAC2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid
SMILESCc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c(C4CCN(CC(=O)O)CC4F)cc32)n1
InChIInChI=1S/C25H29FN6O3/c1-14-5-16-9-27-32(22(16)7-20(14)19-3-4-30(11-21(19)26)12-25(33)34)24-8-23(28-15(2)29-24)31-10-18-6-17(31)13-35-18/h5,7-9,17-19,21H,3-4,6,10-13H2,1-2H3,(H,33,34)/t17-,18-,19?,21?/m1/s1
InChIKeySFCZIMBWHYLKFA-NQAMIAIDSA-N
MW480.54 g/mol
LogP2.62
Rot. Bonds5

About 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid

2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid (PubChem CID 155347117) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid
PubChem CID155347117
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid
SMILESCc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c(C4CCN(CC(=O)O)CC4F)cc32)n1
InChIInChI=1S/C25H29FN6O3/c1-14-5-16-9-27-32(22(16)7-20(14)19-3-4-30(11-21(19)26)12-25(33)34)24-8-23(28-15(2)29-24)31-10-18-6-17(31)13-35-18/h5,7-9,17-19,21H,3-4,6,10-13H2,1-2H3,(H,33,34)/t17-,18-,19?,21?/m1/s1
InChIKeySFCZIMBWHYLKFA-NQAMIAIDSA-N
XLogP2.62
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid (CID 155347117) is 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid is Cc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c(C4CCN(CC(=O)O)CC4F)cc32)n1.
What is the InChIKey of 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid?
The InChIKey is SFCZIMBWHYLKFA-NQAMIAIDSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-14-5-16-9-27-32(22(16)7-20(14)19-3-4-30(11-21(19)26)12-25(33)34)24-8-23(28-15(2)29-24)31-10-18-6-17(31)13-35-18/h5,7-9,17-19,21H,3-4,6,10-13H2,1-2H3,(H,33,34)/t17-,18-,19?,21?/m1/s1.
What are the key properties of 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid?
2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid has a molecular weight of 480.54 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 155347117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).