1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C28H31FN10O3 — CID 118323529

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCn1cc(N2CCCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)C2)cn1
InChIInChI=1S/C28H31FN10O3/c1-36-15-21(12-33-36)37-8-2-3-20(14-37)34-28(42)24-10-19(29)13-38(24)25(40)16-39-23-5-4-17(18-6-7-31-32-11-18)9-22(23)26(35-39)27(30)41/h4-7,9,11-12,15,19-20,24H,2-3,8,10,13-14,16H2,1H3,(H2,30,41)(H,34,42)/t19-,20?,24+/m1/s1
InChIKeyMCBXXXNHKNEFJF-JATBYWIBSA-N
MW574.62 g/mol
LogP1.05
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323529) has the molecular formula C28H31FN10O3 and a molecular weight of 574.62 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323529
Molecular FormulaC28H31FN10O3
Molecular Weight574.62 g/mol
Exact Mass574.26
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCn1cc(N2CCCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)C2)cn1
InChIInChI=1S/C28H31FN10O3/c1-36-15-21(12-33-36)37-8-2-3-20(14-37)34-28(42)24-10-19(29)13-38(24)25(40)16-39-23-5-4-17(18-6-7-31-32-11-18)9-22(23)26(35-39)27(30)41/h4-7,9,11-12,15,19-20,24H,2-3,8,10,13-14,16H2,1H3,(H2,30,41)(H,34,42)/t19-,20?,24+/m1/s1
InChIKeyMCBXXXNHKNEFJF-JATBYWIBSA-N
XLogP1.05
TPSA157.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.62
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323529) is 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cn1cc(N2CCCC(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4cc(-c5ccnnc5)ccc43)C2)cn1.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is MCBXXXNHKNEFJF-JATBYWIBSA-N. The full InChI is InChI=1S/C28H31FN10O3/c1-36-15-21(12-33-36)37-8-2-3-20(14-37)34-28(42)24-10-19(29)13-38(24)25(40)16-39-23-5-4-17(18-6-7-31-32-11-18)9-22(23)26(35-39)27(30)41/h4-7,9,11-12,15,19-20,24H,2-3,8,10,13-14,16H2,1H3,(H2,30,41)(H,34,42)/t19-,20?,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 574.62 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).