2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide

C30H28FN7O — CID 134327638

IUPAC2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCN1CCN(c2ccc(-c3n[nH]c4ccc(-c5cccc(C(=O)NCc6ccncc6)c5F)nc34)cc2)CC1
InChIInChI=1S/C30H28FN7O/c1-37-15-17-38(18-16-37)22-7-5-21(6-8-22)28-29-26(35-36-28)10-9-25(34-29)23-3-2-4-24(27(23)31)30(39)33-19-20-11-13-32-14-12-20/h2-14H,15-19H2,1H3,(H,33,39)(H,35,36)
InChIKeyITZHXMQAXDZDMV-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.51
Rot. Bonds6

About 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide

2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 134327638) has the molecular formula C30H28FN7O and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID134327638
Molecular FormulaC30H28FN7O
Molecular Weight521.60 g/mol
Exact Mass521.23
IUPAC Name2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCN1CCN(c2ccc(-c3n[nH]c4ccc(-c5cccc(C(=O)NCc6ccncc6)c5F)nc34)cc2)CC1
InChIInChI=1S/C30H28FN7O/c1-37-15-17-38(18-16-37)22-7-5-21(6-8-22)28-29-26(35-36-28)10-9-25(34-29)23-3-2-4-24(27(23)31)30(39)33-19-20-11-13-32-14-12-20/h2-14H,15-19H2,1H3,(H,33,39)(H,35,36)
InChIKeyITZHXMQAXDZDMV-UHFFFAOYSA-N
XLogP4.51
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide (CID 134327638) is 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide is CN1CCN(c2ccc(-c3n[nH]c4ccc(-c5cccc(C(=O)NCc6ccncc6)c5F)nc34)cc2)CC1.
What is the InChIKey of 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is ITZHXMQAXDZDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O/c1-37-15-17-38(18-16-37)22-7-5-21(6-8-22)28-29-26(35-36-28)10-9-25(34-29)23-3-2-4-24(27(23)31)30(39)33-19-20-11-13-32-14-12-20/h2-14H,15-19H2,1H3,(H,33,39)(H,35,36).
What are the key properties of 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide?
2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 521.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 134327638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).