(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;methane

C64H84F4N12O11 — CID 161128665

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;methane

(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;methane (PubChem CID 161128665) has the molecular formula C64H84F4N12O11 and a molecular weight of 1273.44 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;methane.

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;methane
• PubChem CID: 161128665
• Molecular Formula: C64H84F4N12O11
• Molecular Weight: 1273.44 g/mol
• Exact Mass: 1272.63
• 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;methane
• SMILES: C.C.C.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.C4H4F2O2.3CH4/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);3*1H4/t17-;11-,14+;10-;2-;;;/m1110.../s1
• InChIKey: ULWVBSKXNBECBX-BBZVTOCISA-N
• XLogP: 11.29
• TPSA: 300.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1273.44
LogP ≤ 5	11.29
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;methane?

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;methane (CID 161128665) 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;methane.

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;methane?

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;methane is C.C.C.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;methane?

The InChIKey is ULWVBSKXNBECBX-BBZVTOCISA-N. The full InChI is InChI=1S/C23H26N4O4.C19H22F2N4O3.C15H20N4O2.C4H4F2O2.3CH4/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);3*1H4/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;methane?

(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;methane has a molecular weight of 1273.44 g/mol, XLogP of 11.29, 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;methane is sourced from PubChem (CID 161128665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).