(1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C61H72F4N12O11 — CID 159226976

About (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

(1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 159226976) has the molecular formula C61H72F4N12O11 and a molecular weight of 1225.31 g/mol. Its IUPAC name is (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 159226976
• Molecular Formula: C61H72F4N12O11
• Molecular Weight: 1225.31 g/mol
• Exact Mass: 1224.54
• IUPAC Name: (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)[C@@H]2CC2(F)F)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.O=C(O)[C@@H]1CC1(F)F
• InChI: InChI=1S/C23H26N4O4.C19H22F2N4O3.C15H20N4O2.C4H4F2O2/c1-2-30-22(28)19-13-25-21-18(10-11-24-21)20(19)26-17-9-6-12-27(14-17)23(29)31-15-16-7-4-3-5-8-16;1-2-28-18(27)13-9-23-16-12(5-6-22-16)15(13)24-11-4-3-7-25(10-11)17(26)14-8-19(14,20)21;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;5-4(6)1-2(4)3(7)8/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H2,24,25,26);5-6,9,11,14H,2-4,7-8,10H2,1H3,(H2,22,23,24);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);2H,1H2,(H,7,8)/t17-;11-,14+;10-;2-/m1110/s1
• InChIKey: KSKIZLQXYCXVHQ-KQPPZZCOSA-N
• XLogP: 9.38
• TPSA: 300.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1225.31
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 159226976) is (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)[C@@H]2CC2(F)F)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCNC1.O=C(O)[C@@H]1CC1(F)F.

What is the InChIKey of (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is KSKIZLQXYCXVHQ-KQPPZZCOSA-N. The full InChI is InChI=1S/C23H26N4O4.C19H22F2N4O3.C15H20N4O2.C4H4F2O2/c1-2-30-22(28)19-13-25-21-18(10-11-24-21)20(19)26-17-9-6-12-27(14-17)23(29)31-15-16-7-4-3-5-8-16;1-2-28-18(27)13-9-23-16-12(5-6-22-16)15(13)24-11-4-3-7-25(10-11)17(26)14-8-19(14,20)21;1-2-21-15(20)12-9-18-14-11(5-7-17-14)13(12)19-10-4-3-6-16-8-10;5-4(6)1-2(4)3(7)8/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H2,24,25,26);5-6,9,11,14H,2-4,7-8,10H2,1H3,(H2,22,23,24);5,7,9-10,16H,2-4,6,8H2,1H3,(H2,17,18,19);2H,1H2,(H,7,8)/t17-;11-,14+;10-;2-/m1110/s1.

What are the key properties of (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

(1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1225.31 g/mol, XLogP of 9.38, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2,2-difluorocyclopropane-1-carboxylic acid;ethyl 4-[[(3R)-1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 159226976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).