N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C26H30FN7O2 — CID 67411122

IUPACN-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCCC(NC(=O)C(C)NC)C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)=CN2c1ncccn1
InChIInChI=1S/C26H30FN7O2/c1-4-20(32-24(35)15(2)28-3)25(36)33-11-8-22-23(33)19(14-34(22)26-29-9-5-10-30-26)18-13-31-21-12-16(27)6-7-17(18)21/h5-7,9-10,12-15,20,22-23,28,31H,4,8,11H2,1-3H3,(H,32,35)
InChIKeyHDKXHWPTIRPQCF-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.43
Rot. Bonds7

About N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 67411122) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID67411122
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC NameN-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCCC(NC(=O)C(C)NC)C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)=CN2c1ncccn1
InChIInChI=1S/C26H30FN7O2/c1-4-20(32-24(35)15(2)28-3)25(36)33-11-8-22-23(33)19(14-34(22)26-29-9-5-10-30-26)18-13-31-21-12-16(27)6-7-17(18)21/h5-7,9-10,12-15,20,22-23,28,31H,4,8,11H2,1-3H3,(H,32,35)
InChIKeyHDKXHWPTIRPQCF-UHFFFAOYSA-N
XLogP2.43
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 67411122) is N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CCC(NC(=O)C(C)NC)C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)=CN2c1ncccn1.
What is the InChIKey of N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is HDKXHWPTIRPQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-4-20(32-24(35)15(2)28-3)25(36)33-11-8-22-23(33)19(14-34(22)26-29-9-5-10-30-26)18-13-31-21-12-16(27)6-7-17(18)21/h5-7,9-10,12-15,20,22-23,28,31H,4,8,11H2,1-3H3,(H,32,35).
What are the key properties of N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 491.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(6-fluoro-1H-indol-3-yl)-4-pyrimidin-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67411122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).