1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C28H25FN10O3S — CID 118334429

IUPAC1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1nc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)cc(-c2cnc(C)s2)n1
InChIInChI=1S/C28H25FN10O3S/c1-14-34-20(23-11-31-15(2)43-23)9-24(35-14)36-28(42)22-8-18(29)12-38(22)25(40)13-39-21-4-3-16(17-5-6-32-33-10-17)7-19(21)26(37-39)27(30)41/h3-7,9-11,18,22H,8,12-13H2,1-2H3,(H2,30,41)(H,34,35,36,42)
InChIKeyBNNGDKFXNWTSKF-UHFFFAOYSA-N
MW600.64 g/mol
LogP2.70
Rot. Bonds7

About 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118334429) has the molecular formula C28H25FN10O3S and a molecular weight of 600.64 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118334429
Molecular FormulaC28H25FN10O3S
Molecular Weight600.64 g/mol
Exact Mass600.18
IUPAC Name1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESCc1nc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)cc(-c2cnc(C)s2)n1
InChIInChI=1S/C28H25FN10O3S/c1-14-34-20(23-11-31-15(2)43-23)9-24(35-14)36-28(42)22-8-18(29)12-38(22)25(40)13-39-21-4-3-16(17-5-6-32-33-10-17)7-19(21)26(37-39)27(30)41/h3-7,9-11,18,22H,8,12-13H2,1-2H3,(H2,30,41)(H,34,35,36,42)
InChIKeyBNNGDKFXNWTSKF-UHFFFAOYSA-N
XLogP2.70
TPSA174.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118334429) is 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1nc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccnnc4)ccc32)cc(-c2cnc(C)s2)n1.
What is the InChIKey of 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is BNNGDKFXNWTSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN10O3S/c1-14-34-20(23-11-31-15(2)43-23)9-24(35-14)36-28(42)22-8-18(29)12-38(22)25(40)13-39-21-4-3-16(17-5-6-32-33-10-17)7-19(21)26(37-39)27(30)41/h3-7,9-11,18,22H,8,12-13H2,1-2H3,(H2,30,41)(H,34,35,36,42).
What are the key properties of 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 600.64 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[[2-methyl-6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118334429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).