(3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C26H32F3N9O2 — CID 123967251

About (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

(3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 123967251) has the molecular formula C26H32F3N9O2 and a molecular weight of 559.60 g/mol. Its IUPAC name is (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
• PubChem CID: 123967251
• Molecular Formula: C26H32F3N9O2
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.26
• IUPAC Name: (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
• SMILES: C[C@H](Oc1cnc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1)C1CCN(c2nnn([C@@H]3CCOC3)n2)CC1
• InChI: InChI=1S/C26H32F3N9O2/c1-15(16-2-5-36(6-3-16)26-33-35-38(34-26)17-4-7-39-14-17)40-18-10-31-25(32-11-18)37-12-20(24(30)13-37)19-8-22(28)23(29)9-21(19)27/h8-11,15-17,20,24H,2-7,12-14,30H2,1H3/t15-,17+,20+,24-/m0/s1
• InChIKey: HNNKCHPUVSXUEZ-HZQGNIMESA-N
• XLogP: 2.46
• TPSA: 120.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?

The IUPAC name of (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 123967251) is (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

What is the SMILES notation for (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?

The canonical SMILES for (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is C[C@H](Oc1cnc(N2C[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C2)nc1)C1CCN(c2nnn([C@@H]3CCOC3)n2)CC1.

What is the InChIKey of (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?

The InChIKey is HNNKCHPUVSXUEZ-HZQGNIMESA-N. The full InChI is InChI=1S/C26H32F3N9O2/c1-15(16-2-5-36(6-3-16)26-33-35-38(34-26)17-4-7-39-14-17)40-18-10-31-25(32-11-18)37-12-20(24(30)13-37)19-8-22(28)23(29)9-21(19)27/h8-11,15-17,20,24H,2-7,12-14,30H2,1H3/t15-,17+,20+,24-/m0/s1.

What are the key properties of (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?

(3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 559.60 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[5-[(1S)-1-[1-[2-[(3R)-oxolan-3-yl]tetrazol-5-yl]piperidin-4-yl]ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 123967251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).