4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C29H28FN5O5 — CID 71230840

IUPAC4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(O)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCN(C(=O)O)CC5)cc34)c2CO)c(F)c1
InChIInChI=1S/C29H28FN5O5/c1-29(2,40)17-6-7-19(22(30)12-17)27(37)34-23-5-3-4-18(21(23)14-36)25-20-13-24(33-26(20)32-15-31-25)16-8-10-35(11-9-16)28(38)39/h3-8,12-13,15,36,40H,9-11,14H2,1-2H3,(H,34,37)(H,38,39)(H,31,32,33)
InChIKeyOBUXXVYZMVOTID-UHFFFAOYSA-N
MW545.57 g/mol
LogP4.50
Rot. Bonds6

About 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 71230840) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID71230840
Molecular FormulaC29H28FN5O5
Molecular Weight545.57 g/mol
Exact Mass545.21
IUPAC Name4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(O)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCN(C(=O)O)CC5)cc34)c2CO)c(F)c1
InChIInChI=1S/C29H28FN5O5/c1-29(2,40)17-6-7-19(22(30)12-17)27(37)34-23-5-3-4-18(21(23)14-36)25-20-13-24(33-26(20)32-15-31-25)16-8-10-35(11-9-16)28(38)39/h3-8,12-13,15,36,40H,9-11,14H2,1-2H3,(H,34,37)(H,38,39)(H,31,32,33)
InChIKeyOBUXXVYZMVOTID-UHFFFAOYSA-N
XLogP4.50
TPSA151.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 71230840) is 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(O)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCN(C(=O)O)CC5)cc34)c2CO)c(F)c1.
What is the InChIKey of 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is OBUXXVYZMVOTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5/c1-29(2,40)17-6-7-19(22(30)12-17)27(37)34-23-5-3-4-18(21(23)14-36)25-20-13-24(33-26(20)32-15-31-25)16-8-10-35(11-9-16)28(38)39/h3-8,12-13,15,36,40H,9-11,14H2,1-2H3,(H,34,37)(H,38,39)(H,31,32,33).
What are the key properties of 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 545.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 71230840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).