benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

C62H71ClF6N12O4 — CID 160816210

About benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 160816210) has the molecular formula C62H71ClF6N12O4 and a molecular weight of 1197.77 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
• PubChem CID: 160816210
• Molecular Formula: C62H71ClF6N12O4
• Molecular Weight: 1197.77 g/mol
• Exact Mass: 1196.53
• IUPAC Name: benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CC[C@@H]1C.C[C@H]1CC[C@@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CN1.C[C@H]1CC[C@@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H26F2N4O2.C19H22F2N4O.C16H20F2N4.C3H3ClO/c1-15-7-8-17(13-30(15)23(31)32-14-16-5-3-2-4-6-16)29-20-9-10-27-22-21(20)18(12-28-22)19-11-24(19,25)26;1-3-16(26)25-10-12(5-4-11(25)2)24-15-6-7-22-18-17(15)13(9-23-18)14-8-19(14,20)21;1-9-2-3-10(7-20-9)22-13-4-5-19-15-14(13)11(8-21-15)12-6-16(12,17)18;1-2-3(4)5/h2-6,9-10,12,15,17,19H,7-8,11,13-14H2,1H3,(H2,27,28,29);3,6-7,9,11-12,14H,1,4-5,8,10H2,2H3,(H2,22,23,24);4-5,8-10,12,20H,2-3,6-7H2,1H3,(H2,19,21,22);2H,1H2/t15-,17+,19?;11-,12+,14?;9-,10+,12?;/m000./s1
• InChIKey: SEYBCDIQIWATED-YKMYMEQJSA-N
• XLogP: 13.13
• TPSA: 201.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1197.77
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

The IUPAC name of benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (CID 160816210) is benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

What is the SMILES notation for benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

The canonical SMILES for benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CC[C@@H]1C.C[C@H]1CC[C@@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CN1.C[C@H]1CC[C@@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

The InChIKey is SEYBCDIQIWATED-YKMYMEQJSA-N. The full InChI is InChI=1S/C24H26F2N4O2.C19H22F2N4O.C16H20F2N4.C3H3ClO/c1-15-7-8-17(13-30(15)23(31)32-14-16-5-3-2-4-6-16)29-20-9-10-27-22-21(20)18(12-28-22)19-11-24(19,25)26;1-3-16(26)25-10-12(5-4-11(25)2)24-15-6-7-22-18-17(15)13(9-23-18)14-8-19(14,20)21;1-9-2-3-10(7-20-9)22-13-4-5-19-15-14(13)11(8-21-15)12-6-16(12,17)18;1-2-3(4)5/h2-6,9-10,12,15,17,19H,7-8,11,13-14H2,1H3,(H2,27,28,29);3,6-7,9,11-12,14H,1,4-5,8,10H2,2H3,(H2,22,23,24);4-5,8-10,12,20H,2-3,6-7H2,1H3,(H2,19,21,22);2H,1H2/t15-,17+,19?;11-,12+,14?;9-,10+,12?;/m000./s1.

What are the key properties of benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride has a molecular weight of 1197.77 g/mol, XLogP of 13.13, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate;3-(2,2-difluorocyclopropyl)-N-[(3R,6S)-6-methylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 160816210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).