2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide

C27H27ClF3N5O4 — CID 70671332

About 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide

2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide (PubChem CID 70671332) has the molecular formula C27H27ClF3N5O4 and a molecular weight of 577.99 g/mol. Its IUPAC name is 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide
• PubChem CID: 70671332
• Molecular Formula: C27H27ClF3N5O4
• Molecular Weight: 577.99 g/mol
• Exact Mass: 577.17
• IUPAC Name: 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide
• SMILES: COc1cc(C(=O)N[C@H]2CCN(C)C2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(O)CC3)n1
• InChI: InChI=1S/C27H27ClF3N5O4/c1-36-9-8-15(13-36)33-24(38)16-10-22(39-2)19(11-18(16)28)34-26-32-12-17(27(29,30)31)25(35-26)40-21-5-3-4-14-6-7-20(37)23(14)21/h3-5,10-12,15,20,37H,6-9,13H2,1-2H3,(H,33,38)(H,32,34,35)/t15-,20?/m0/s1
• InChIKey: PELXRRTYPBIWNJ-OOJLDXBWSA-N
• XLogP: 5.11
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide?

The IUPAC name of 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide (CID 70671332) is 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide.

What is the SMILES notation for 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide?

The canonical SMILES for 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide is COc1cc(C(=O)N[C@H]2CCN(C)C2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(O)CC3)n1.

What is the InChIKey of 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide?

The InChIKey is PELXRRTYPBIWNJ-OOJLDXBWSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4/c1-36-9-8-15(13-36)33-24(38)16-10-22(39-2)19(11-18(16)28)34-26-32-12-17(27(29,30)31)25(35-26)40-21-5-3-4-14-6-7-20(37)23(14)21/h3-5,10-12,15,20,37H,6-9,13H2,1-2H3,(H,33,38)(H,32,34,35)/t15-,20?/m0/s1.

What are the key properties of 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide?

2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide has a molecular weight of 577.99 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 70671332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).