1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C24H23FN8O3 — CID 123433633

IUPAC1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(O)Nc2cccnc2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C24H23FN8O3/c25-16-9-20(24(36)30-17-2-1-6-27-11-17)32(12-16)21(34)13-33-19-4-3-14(15-5-7-28-29-10-15)8-18(19)22(31-33)23(26)35/h1-8,10-11,16,20,24,30,36H,9,12-13H2,(H2,26,35)
InChIKeyHHWQLXYGLRVXNQ-UHFFFAOYSA-N
MW490.50 g/mol
LogP1.36
Rot. Bonds7

About 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 123433633) has the molecular formula C24H23FN8O3 and a molecular weight of 490.50 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID123433633
Molecular FormulaC24H23FN8O3
Molecular Weight490.50 g/mol
Exact Mass490.19
IUPAC Name1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(O)Nc2cccnc2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C24H23FN8O3/c25-16-9-20(24(36)30-17-2-1-6-27-11-17)32(12-16)21(34)13-33-19-4-3-14(15-5-7-28-29-10-15)8-18(19)22(31-33)23(26)35/h1-8,10-11,16,20,24,30,36H,9,12-13H2,(H2,26,35)
InChIKeyHHWQLXYGLRVXNQ-UHFFFAOYSA-N
XLogP1.36
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 123433633) is 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(O)Nc2cccnc2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is HHWQLXYGLRVXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O3/c25-16-9-20(24(36)30-17-2-1-6-27-11-17)32(12-16)21(34)13-33-19-4-3-14(15-5-7-28-29-10-15)8-18(19)22(31-33)23(26)35/h1-8,10-11,16,20,24,30,36H,9,12-13H2,(H2,26,35).
What are the key properties of 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 490.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[hydroxy-(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 123433633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).