(2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

C28H34ClN9O2 — CID 170150654

About (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

(2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 170150654) has the molecular formula C28H34ClN9O2 and a molecular weight of 564.09 g/mol. Its IUPAC name is (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 170150654
• Molecular Formula: C28H34ClN9O2
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.25
• IUPAC Name: (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• SMILES: COc1nn(C)cc1Nc1ncc(Cl)c(-c2c[nH]c3c(NC(=O)[C@H]4CCCN4C4CCN(C)CC4)cccc23)n1
• InChI: InChI=1S/C28H34ClN9O2/c1-36-12-9-17(10-13-36)38-11-5-8-23(38)26(39)32-21-7-4-6-18-19(14-30-25(18)21)24-20(29)15-31-28(34-24)33-22-16-37(2)35-27(22)40-3/h4,6-7,14-17,23,30H,5,8-13H2,1-3H3,(H,32,39)(H,31,33,34)/t23-/m1/s1
• InChIKey: OSPOVYYPKIUDCS-HSZRJFAPSA-N
• XLogP: 4.26
• TPSA: 116.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide (CID 170150654) is (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(Cl)c(-c2c[nH]c3c(NC(=O)[C@H]4CCCN4C4CCN(C)CC4)cccc23)n1.

What is the InChIKey of (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is OSPOVYYPKIUDCS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34ClN9O2/c1-36-12-9-17(10-13-36)38-11-5-8-23(38)26(39)32-21-7-4-6-18-19(14-30-25(18)21)24-20(29)15-31-28(34-24)33-22-16-37(2)35-27(22)40-3/h4,6-7,14-17,23,30H,5,8-13H2,1-3H3,(H,32,39)(H,31,33,34)/t23-/m1/s1.

What are the key properties of (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide?

(2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 564.09 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170150654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).