1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C30H29FN10O4 — CID 118336712

IUPAC1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cnc3[nH]cc(N4CCOCC4)c3c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H29FN10O4/c31-19-10-24(30(44)37-20-11-22-25(14-34-29(22)33-13-20)39-5-7-45-8-6-39)40(15-19)26(42)16-41-23-2-1-17(18-3-4-35-36-12-18)9-21(23)27(38-41)28(32)43/h1-4,9,11-14,19,24H,5-8,10,15-16H2,(H2,32,43)(H,33,34)(H,37,44)
InChIKeyHDVGTHNCXVCSGV-UHFFFAOYSA-N
MW612.63 g/mol
LogP1.88
Rot. Bonds7

About 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118336712) has the molecular formula C30H29FN10O4 and a molecular weight of 612.63 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118336712
Molecular FormulaC30H29FN10O4
Molecular Weight612.63 g/mol
Exact Mass612.24
IUPAC Name1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cnc3[nH]cc(N4CCOCC4)c3c2)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C30H29FN10O4/c31-19-10-24(30(44)37-20-11-22-25(14-34-29(22)33-13-20)39-5-7-45-8-6-39)40(15-19)26(42)16-41-23-2-1-17(18-3-4-35-36-12-18)9-21(23)27(38-41)28(32)43/h1-4,9,11-14,19,24H,5-8,10,15-16H2,(H2,32,43)(H,33,34)(H,37,44)
InChIKeyHDVGTHNCXVCSGV-UHFFFAOYSA-N
XLogP1.88
TPSA177.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.63
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118336712) is 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cnc3[nH]cc(N4CCOCC4)c3c2)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is HDVGTHNCXVCSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN10O4/c31-19-10-24(30(44)37-20-11-22-25(14-34-29(22)33-13-20)39-5-7-45-8-6-39)40(15-19)26(42)16-41-23-2-1-17(18-3-4-35-36-12-18)9-21(23)27(38-41)28(32)43/h1-4,9,11-14,19,24H,5-8,10,15-16H2,(H2,32,43)(H,33,34)(H,37,44).
What are the key properties of 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 612.63 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118336712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).