(3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide

C27H35F2N5O3 — CID 159491474

About (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide

(3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide (PubChem CID 159491474) has the molecular formula C27H35F2N5O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide
• PubChem CID: 159491474
• Molecular Formula: C27H35F2N5O3
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N4CC(O)C(F)(F)C4)c3)c2)C1
• InChI: InChI=1S/C27H35F2N5O3/c1-3-19-6-7-33(15-19)26(36)30-21-5-4-18(2)22(14-21)20-12-24(32-8-10-37-11-9-32)31-25(13-20)34-16-23(35)27(28,29)17-34/h4-5,12-14,19,23,35H,3,6-11,15-17H2,1-2H3,(H,30,36)/t19-,23?/m1/s1
• InChIKey: GRJOXUKMMRLZMA-HWYAHNCWSA-N
• XLogP: 3.97
• TPSA: 81.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide?

The IUPAC name of (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide (CID 159491474) is (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N4CC(O)C(F)(F)C4)c3)c2)C1.

What is the InChIKey of (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide?

The InChIKey is GRJOXUKMMRLZMA-HWYAHNCWSA-N. The full InChI is InChI=1S/C27H35F2N5O3/c1-3-19-6-7-33(15-19)26(36)30-21-5-4-18(2)22(14-21)20-12-24(32-8-10-37-11-9-32)31-25(13-20)34-16-23(35)27(28,29)17-34/h4-5,12-14,19,23,35H,3,6-11,15-17H2,1-2H3,(H,30,36)/t19-,23?/m1/s1.

What are the key properties of (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide?

(3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[2-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 159491474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).