Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine

C₅₅H₅₆F₆N₁₄O₂ — CID 163513906

About Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine

Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine (PubChem CID 163513906) has the molecular formula C₅₅H₅₆F₆N₁₄O₂ and a molecular weight of 1059.14 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine
• PubChem CID: 163513906
• Molecular Formula: C₅₅H₅₆F₆N₁₄O₂
• Molecular Weight: 1059.14 g/mol
• Exact Mass: 1058.46
• IUPAC Name: tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ncnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1.Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncnc(-c4cnn(C5CCNCC5)c4)c3n2)c1
• InChI: InChI=1S/C30H32F3N7O2.C25H24F3N7/c1-30(2,3)42-29(41)38-10-8-21(9-11-38)40-15-18(14-36-40)27-28-24(34-17-35-27)6-7-26(37-28)39-16-20(32)13-25(39)22-12-19(31)4-5-23(22)33;26-16-1-2-20(28)19(9-16)22-10-17(27)13-34(22)23-4-3-21-25(33-23)24(31-14-30-21)15-11-32-35(12-15)18-5-7-29-8-6-18/h4-7,12,14-15,17,20-21,25H,8-11,13,16H2,1-3H3;1-4,9,11-12,14,17-18,22,29H,5-8,10,13H2/t20-,25+;17-,22+/m00/s1
• InChIKey: DFBDKNNDGKEZHF-KXCPMKGLSA-N
• XLogP: 10.41
• TPSA: 161.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.14
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine?

The IUPAC name of Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine (CID 163513906) is tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine.

What is the SMILES notation for Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine?

The canonical SMILES for Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ncnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1.Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncnc(-c4cnn(C5CCNCC5)c4)c3n2)c1.

What is the InChIKey of Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine?

The InChIKey is DFBDKNNDGKEZHF-KXCPMKGLSA-N. The full InChI is InChI=1S/C30H32F3N7O2.C25H24F3N7/c1-30(2,3)42-29(41)38-10-8-21(9-11-38)40-15-18(14-36-40)27-28-24(34-17-35-27)6-7-26(37-28)39-16-20(32)13-25(39)22-12-19(31)4-5-23(22)33;26-16-1-2-20(28)19(9-16)22-10-17(27)13-34(22)23-4-3-21-25(33-23)24(31-14-30-21)15-11-32-35(12-15)18-5-7-29-8-6-18/h4-7,12,14-15,17,20-21,25H,8-11,13,16H2,1-3H3;1-4,9,11-12,14,17-18,22,29H,5-8,10,13H2/t20-,25+;17-,22+/m00/s1.

What are the key properties of Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine?

Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine has a molecular weight of 1059.14 g/mol, XLogP of 10.41, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine is sourced from PubChem (CID 163513906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163513906 — identifiers, structure, computed properties (public domain)

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