N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C26H25F2N7O2 — CID 139413844

IUPACN-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H]3CC[C@H]2CN3)n1
InChIInChI=1S/C26H25F2N7O2/c1-34-23-16(12-31-34)24(35-13-14-6-7-15(35)11-30-14)20(10-18(23)28)33-26(36)19-8-9-29-25(32-19)22-17(27)4-3-5-21(22)37-2/h3-5,8-10,12,14-15,30H,6-7,11,13H2,1-2H3,(H,33,36)/t14-,15-/m0/s1
InChIKeyCYEKQONQZSCJHX-GJZGRUSLSA-N
MW505.53 g/mol
LogP3.51
Rot. Bonds5

About N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139413844) has the molecular formula C26H25F2N7O2 and a molecular weight of 505.53 g/mol. Its IUPAC name is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139413844
Molecular FormulaC26H25F2N7O2
Molecular Weight505.53 g/mol
Exact Mass505.20
IUPAC NameN-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H]3CC[C@H]2CN3)n1
InChIInChI=1S/C26H25F2N7O2/c1-34-23-16(12-31-34)24(35-13-14-6-7-15(35)11-30-14)20(10-18(23)28)33-26(36)19-8-9-29-25(32-19)22-17(27)4-3-5-21(22)37-2/h3-5,8-10,12,14-15,30H,6-7,11,13H2,1-2H3,(H,33,36)/t14-,15-/m0/s1
InChIKeyCYEKQONQZSCJHX-GJZGRUSLSA-N
XLogP3.51
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139413844) is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H]3CC[C@H]2CN3)n1.
What is the InChIKey of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is CYEKQONQZSCJHX-GJZGRUSLSA-N. The full InChI is InChI=1S/C26H25F2N7O2/c1-34-23-16(12-31-34)24(35-13-14-6-7-15(35)11-30-14)20(10-18(23)28)33-26(36)19-8-9-29-25(32-19)22-17(27)4-3-5-21(22)37-2/h3-5,8-10,12,14-15,30H,6-7,11,13H2,1-2H3,(H,33,36)/t14-,15-/m0/s1.
What are the key properties of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139413844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).