N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide

C30H24ClF2N5O2 — CID 153315331

About N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide

N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide (PubChem CID 153315331) has the molecular formula C30H24ClF2N5O2 and a molecular weight of 560.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide
• PubChem CID: 153315331
• Molecular Formula: C30H24ClF2N5O2
• Molecular Weight: 560.00 g/mol
• Exact Mass: 559.16
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide
• SMILES: COc1ccc(Cn2ccc3cnc(NC4CCc5c(C(=O)Nc6ccc(F)c(Cl)c6)ccc(F)c54)nc32)cc1
• InChI: InChI=1S/C30H24ClF2N5O2/c1-40-20-5-2-17(3-6-20)16-38-13-12-18-15-34-30(37-28(18)38)36-26-11-8-21-22(7-10-25(33)27(21)26)29(39)35-19-4-9-24(32)23(31)14-19/h2-7,9-10,12-15,26H,8,11,16H2,1H3,(H,35,39)(H,34,36,37)
• InChIKey: YBZNOOAMFVVOCH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.00
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide (CID 153315331) is N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide is COc1ccc(Cn2ccc3cnc(NC4CCc5c(C(=O)Nc6ccc(F)c(Cl)c6)ccc(F)c54)nc32)cc1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide?

The InChIKey is YBZNOOAMFVVOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF2N5O2/c1-40-20-5-2-17(3-6-20)16-38-13-12-18-15-34-30(37-28(18)38)36-26-11-8-21-22(7-10-25(33)27(21)26)29(39)35-19-4-9-24(32)23(31)14-19/h2-7,9-10,12-15,26H,8,11,16H2,1H3,(H,35,39)(H,34,36,37).

What are the key properties of N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide?

N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide has a molecular weight of 560.00 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[[7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carboxamide is sourced from PubChem (CID 153315331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).