2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

C29H31FN8O3 — CID 59441755

IUPAC2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)[C@@H]2CCCN2C)nc2[nH]ccc12
InChIInChI=1S/C29H31FN8O3/c1-31-27(39)24-18(30)6-4-7-19(24)33-26-17-9-11-32-25(17)35-29(36-26)34-20-15-22-16(14-23(20)41-3)10-13-38(22)28(40)21-8-5-12-37(21)2/h4,6-7,9,11,14-15,21H,5,8,10,12-13H2,1-3H3,(H,31,39)(H3,32,33,34,35,36)/t21-/m0/s1
InChIKeyMLOFJINBGUPXGM-NRFANRHFSA-N
MW558.62 g/mol
LogP3.94
Rot. Bonds7

About 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 59441755) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID59441755
Molecular FormulaC29H31FN8O3
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Name2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)[C@@H]2CCCN2C)nc2[nH]ccc12
InChIInChI=1S/C29H31FN8O3/c1-31-27(39)24-18(30)6-4-7-19(24)33-26-17-9-11-32-25(17)35-29(36-26)34-20-15-22-16(14-23(20)41-3)10-13-38(22)28(40)21-8-5-12-37(21)2/h4,6-7,9,11,14-15,21H,5,8,10,12-13H2,1-3H3,(H,31,39)(H3,32,33,34,35,36)/t21-/m0/s1
InChIKeyMLOFJINBGUPXGM-NRFANRHFSA-N
XLogP3.94
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 59441755) is 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)[C@@H]2CCCN2C)nc2[nH]ccc12.
What is the InChIKey of 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is MLOFJINBGUPXGM-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31FN8O3/c1-31-27(39)24-18(30)6-4-7-19(24)33-26-17-9-11-32-25(17)35-29(36-26)34-20-15-22-16(14-23(20)41-3)10-13-38(22)28(40)21-8-5-12-37(21)2/h4,6-7,9,11,14-15,21H,5,8,10,12-13H2,1-3H3,(H,31,39)(H3,32,33,34,35,36)/t21-/m0/s1.
What are the key properties of 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 558.62 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 59441755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).