5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol

C44H56F4N12O — CID 177318026

About 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol

5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol (PubChem CID 177318026) has the molecular formula C44H56F4N12O and a molecular weight of 845.01 g/mol. Its IUPAC name is 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol
• PubChem CID: 177318026
• Molecular Formula: C44H56F4N12O
• Molecular Weight: 845.01 g/mol
• Exact Mass: 844.46
• IUPAC Name: 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol
• SMILES: CCC1(F)CCN(c2cc(N3CCC(F)CC3)cc(Nc3cnc(C4CC4)cn3)n2)C1.OC1CCCN(c2cc(Nc3cnc(C4CC4)cn3)nc(N3CCC(F)(F)C3)c2)C1
• InChI: InChI=1S/C23H30F2N6.C21H26F2N6O/c1-2-23(25)7-10-31(15-23)22-12-18(30-8-5-17(24)6-9-30)11-20(29-22)28-21-14-26-19(13-27-21)16-3-4-16;22-21(23)5-7-29(13-21)20-9-15(28-6-1-2-16(30)12-28)8-18(27-20)26-19-11-24-17(10-25-19)14-3-4-14/h11-14,16-17H,2-10,15H2,1H3,(H,27,28,29);8-11,14,16,30H,1-7,12-13H2,(H,25,26,27)
• InChIKey: CWXXOKLUDDGTNI-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 134.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.01
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol?

The IUPAC name of 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol (CID 177318026) is 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol.

What is the SMILES notation for 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol?

The canonical SMILES for 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol is CCC1(F)CCN(c2cc(N3CCC(F)CC3)cc(Nc3cnc(C4CC4)cn3)n2)C1.OC1CCCN(c2cc(Nc3cnc(C4CC4)cn3)nc(N3CCC(F)(F)C3)c2)C1.

What is the InChIKey of 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol?

The InChIKey is CWXXOKLUDDGTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N6.C21H26F2N6O/c1-2-23(25)7-10-31(15-23)22-12-18(30-8-5-17(24)6-9-30)11-20(29-22)28-21-14-26-19(13-27-21)16-3-4-16;22-21(23)5-7-29(13-21)20-9-15(28-6-1-2-16(30)12-28)8-18(27-20)26-19-11-24-17(10-25-19)14-3-4-14/h11-14,16-17H,2-10,15H2,1H3,(H,27,28,29);8-11,14,16,30H,1-7,12-13H2,(H,25,26,27).

What are the key properties of 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol?

5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol has a molecular weight of 845.01 g/mol, XLogP of 8.06, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-[6-(3-ethyl-3-fluoropyrrolidin-1-yl)-4-(4-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine;1-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 177318026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).