N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C25H23F2N7O2 — CID 139413859

IUPACN-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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]3C[C@H]2CN3)n1
InChIInChI=1S/C25H23F2N7O2/c1-33-22-15(11-30-33)23(34-12-13-8-14(34)10-29-13)19(9-17(22)27)32-25(35)18-6-7-28-24(31-18)21-16(26)4-3-5-20(21)36-2/h3-7,9,11,13-14,29H,8,10,12H2,1-2H3,(H,32,35)/t13-,14-/m0/s1
InChIKeyZLGHCLDUFHILPH-KBPBESRZSA-N
MW491.50 g/mol
LogP3.12
Rot. Bonds5

About N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139413859) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139413859
Molecular FormulaC25H23F2N7O2
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC NameN-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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]3C[C@H]2CN3)n1
InChIInChI=1S/C25H23F2N7O2/c1-33-22-15(11-30-33)23(34-12-13-8-14(34)10-29-13)19(9-17(22)27)32-25(35)18-6-7-28-24(31-18)21-16(26)4-3-5-20(21)36-2/h3-7,9,11,13-14,29H,8,10,12H2,1-2H3,(H,32,35)/t13-,14-/m0/s1
InChIKeyZLGHCLDUFHILPH-KBPBESRZSA-N
XLogP3.12
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide 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 N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139413859) is N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-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[2.2.1]heptan-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]3C[C@H]2CN3)n1.
What is the InChIKey of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is ZLGHCLDUFHILPH-KBPBESRZSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-33-22-15(11-30-33)23(34-12-13-8-14(34)10-29-13)19(9-17(22)27)32-25(35)18-6-7-28-24(31-18)21-16(26)4-3-5-20(21)36-2/h3-7,9,11,13-14,29H,8,10,12H2,1-2H3,(H,32,35)/t13-,14-/m0/s1.
What are the key properties of N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 3.12, 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[2.2.1]heptan-2-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139413859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).