1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C32H31FN8O2S — CID 134222861

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CNc2nc(-c3ccc4c(c3)CCCC4)cs2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H31FN8O2S/c33-24-13-25(15-35-32-38-27(18-44-32)22-6-5-19-3-1-2-4-20(19)11-22)40(16-24)29(42)17-41-28-8-7-21(23-9-10-36-37-14-23)12-26(28)30(39-41)31(34)43/h5-12,14,18,24-25H,1-4,13,15-17H2,(H2,34,43)(H,35,38)/t24-,25+/m1/s1
InChIKeyRSNGTXSJNZAPST-RPBOFIJWSA-N
MW610.72 g/mol
LogP4.65
Rot. Bonds8

About 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 134222861) has the molecular formula C32H31FN8O2S and a molecular weight of 610.72 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID134222861
Molecular FormulaC32H31FN8O2S
Molecular Weight610.72 g/mol
Exact Mass610.23
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CNc2nc(-c3ccc4c(c3)CCCC4)cs2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C32H31FN8O2S/c33-24-13-25(15-35-32-38-27(18-44-32)22-6-5-19-3-1-2-4-20(19)11-22)40(16-24)29(42)17-41-28-8-7-21(23-9-10-36-37-14-23)12-26(28)30(39-41)31(34)43/h5-12,14,18,24-25H,1-4,13,15-17H2,(H2,34,43)(H,35,38)/t24-,25+/m1/s1
InChIKeyRSNGTXSJNZAPST-RPBOFIJWSA-N
XLogP4.65
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 134222861) is 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CNc2nc(-c3ccc4c(c3)CCCC4)cs2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is RSNGTXSJNZAPST-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H31FN8O2S/c33-24-13-25(15-35-32-38-27(18-44-32)22-6-5-19-3-1-2-4-20(19)11-22)40(16-24)29(42)17-41-28-8-7-21(23-9-10-36-37-14-23)12-26(28)30(39-41)31(34)43/h5-12,14,18,24-25H,1-4,13,15-17H2,(H2,34,43)(H,35,38)/t24-,25+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 610.72 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 134222861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).