N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide

C27H28F2N6O3 — CID 118893693

IUPACN-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide
SMILESCOc1cc(OC)c(F)c(-c2cc3[nH]nc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3cn2)c1F
InChIInChI=1S/C27H28F2N6O3/c1-14-12-35(13-15(2)31-14)17-7-5-16(6-8-17)27(36)32-26-18-11-30-20(9-19(18)33-34-26)23-24(28)21(37-3)10-22(38-4)25(23)29/h5-11,14-15,31H,12-13H2,1-4H3,(H2,32,33,34,36)/t14-,15+
InChIKeyAXOZNIHKCMSHKS-GASCZTMLSA-N
MW522.56 g/mol
LogP4.36
Rot. Bonds6

About N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide

N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide (PubChem CID 118893693) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide
PubChem CID118893693
Molecular FormulaC27H28F2N6O3
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC NameN-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide
SMILESCOc1cc(OC)c(F)c(-c2cc3[nH]nc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3cn2)c1F
InChIInChI=1S/C27H28F2N6O3/c1-14-12-35(13-15(2)31-14)17-7-5-16(6-8-17)27(36)32-26-18-11-30-20(9-19(18)33-34-26)23-24(28)21(37-3)10-22(38-4)25(23)29/h5-11,14-15,31H,12-13H2,1-4H3,(H2,32,33,34,36)/t14-,15+
InChIKeyAXOZNIHKCMSHKS-GASCZTMLSA-N
XLogP4.36
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide?
The IUPAC name of N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide (CID 118893693) is N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide.
What is the SMILES notation for N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide?
The canonical SMILES for N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide is COc1cc(OC)c(F)c(-c2cc3[nH]nc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3cn2)c1F.
What is the InChIKey of N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide?
The InChIKey is AXOZNIHKCMSHKS-GASCZTMLSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c1-14-12-35(13-15(2)31-14)17-7-5-16(6-8-17)27(36)32-26-18-11-30-20(9-19(18)33-34-26)23-24(28)21(37-3)10-22(38-4)25(23)29/h5-11,14-15,31H,12-13H2,1-4H3,(H2,32,33,34,36)/t14-,15+.
What are the key properties of N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide?
N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide has a molecular weight of 522.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamide is sourced from PubChem (CID 118893693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).