(1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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

C40H52F4N8O7 — CID 157118152

About (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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

(1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 157118152) has the molecular formula C40H52F4N8O7 and a molecular weight of 832.90 g/mol. Its IUPAC name is (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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: (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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: 157118152
• Molecular Formula: C40H52F4N8O7
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.39
• IUPAC Name: (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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: CC.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/C19H22F2N4O3.C15H20N4O2.C4H4F2O2.C2H6/c1-2-28-18(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;1-2/h5-6,9,11,14H,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);1-2H3/t11-,14-;10-;2-;/m111./s1
• InChIKey: AHQJZSANNJVKTI-UKXWULRQSA-N
• XLogP: 6.45
• TPSA: 203.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 157118152) is (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 CC.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 (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 AHQJZSANNJVKTI-UKXWULRQSA-N. The full InChI is InChI=1S/C19H22F2N4O3.C15H20N4O2.C4H4F2O2.C2H6/c1-2-28-18(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;1-2/h5-6,9,11,14H,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);1-2H3/t11-,14-;10-;2-;/m111./s1.

What are the key properties of (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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?

(1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 832.90 g/mol, XLogP of 6.45, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2,2-difluorocyclopropane-1-carboxylic acid;ethane;ethyl 4-[[(3R)-1-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-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 157118152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).