tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate

C31H38FN9O4 — CID 167088886

About tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 167088886) has the molecular formula C31H38FN9O4 and a molecular weight of 619.70 g/mol. Its IUPAC name is tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 167088886
• Molecular Formula: C31H38FN9O4
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.30
• IUPAC Name: tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4C4CCN(C(=O)OC(C)(C)C)C4)cccc23)n1
• InChI: InChI=1S/C31H38FN9O4/c1-31(2,3)45-30(43)40-12-10-19(16-40)41-15-18(32)13-25(41)27(42)35-23-8-6-7-20-21(14-34-26(20)23)22-9-11-33-29(36-22)37-24-17-39(4)38-28(24)44-5/h6-9,11,14,17-19,25,34H,10,12-13,15-16H2,1-5H3,(H,35,42)(H,33,36,37)/t18-,19?,25+/m0/s1
• InChIKey: VCOKVALJFTYZAC-DDPOZMNISA-N
• XLogP: 4.47
• TPSA: 142.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate (CID 167088886) is tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate is COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4C4CCN(C(=O)OC(C)(C)C)C4)cccc23)n1.

What is the InChIKey of tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is VCOKVALJFTYZAC-DDPOZMNISA-N. The full InChI is InChI=1S/C31H38FN9O4/c1-31(2,3)45-30(43)40-12-10-19(16-40)41-15-18(32)13-25(41)27(42)35-23-8-6-7-20-21(14-34-26(20)23)22-9-11-33-29(36-22)37-24-17-39(4)38-28(24)44-5/h6-9,11,14,17-19,25,34H,10,12-13,15-16H2,1-5H3,(H,35,42)(H,33,36,37)/t18-,19?,25+/m0/s1.

What are the key properties of tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 619.70 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R,4S)-4-fluoro-2-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]carbamoyl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167088886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).