N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C29H33N7O3 — CID 118381572

IUPACN-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CC(CO)(CO)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C29H33N7O3/c37-18-29(19-38)16-36(17-29)26-7-5-23(14-31-26)32-28(39)27-24-11-21(4-6-25(24)33-34-27)22-10-20(12-30-13-22)15-35-8-2-1-3-9-35/h4-7,10-14,37-38H,1-3,8-9,15-19H2,(H,32,39)(H,33,34)
InChIKeyVTDUMLRNYRIGDR-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.05
Rot. Bonds8

About N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381572) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118381572
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC NameN-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CC(CO)(CO)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C29H33N7O3/c37-18-29(19-38)16-36(17-29)26-7-5-23(14-31-26)32-28(39)27-24-11-21(4-6-25(24)33-34-27)22-10-20(12-30-13-22)15-35-8-2-1-3-9-35/h4-7,10-14,37-38H,1-3,8-9,15-19H2,(H,32,39)(H,33,34)
InChIKeyVTDUMLRNYRIGDR-UHFFFAOYSA-N
XLogP3.05
TPSA130.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118381572) is N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(N2CC(CO)(CO)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12.
What is the InChIKey of N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is VTDUMLRNYRIGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c37-18-29(19-38)16-36(17-29)26-7-5-23(14-31-26)32-28(39)27-24-11-21(4-6-25(24)33-34-27)22-10-20(12-30-13-22)15-35-8-2-1-3-9-35/h4-7,10-14,37-38H,1-3,8-9,15-19H2,(H,32,39)(H,33,34).
What are the key properties of N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3,3-bis(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).