(3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C25H34F3N5O3S — CID 66692517

IUPAC(3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCCC(C)S(=O)(=O)N1CCC([C@H](C)Oc2cnc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nc2)CC1
InChIInChI=1S/C25H34F3N5O3S/c1-4-15(2)37(34,35)33-7-5-17(6-8-33)16(3)36-18-11-30-25(31-12-18)32-13-20(24(29)14-32)19-9-22(27)23(28)10-21(19)26/h9-12,15-17,20,24H,4-8,13-14,29H2,1-3H3/t15?,16-,20+,24-/m0/s1
InChIKeySBHYWLMSLSRNLV-JAVQUZCLSA-N
MW541.64 g/mol
LogP3.43
Rot. Bonds8

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

(3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 66692517) has the molecular formula C25H34F3N5O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is (3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-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-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID66692517
Molecular FormulaC25H34F3N5O3S
Molecular Weight541.64 g/mol
Exact Mass541.23
IUPAC Name(3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCCC(C)S(=O)(=O)N1CCC([C@H](C)Oc2cnc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nc2)CC1
InChIInChI=1S/C25H34F3N5O3S/c1-4-15(2)37(34,35)33-7-5-17(6-8-33)16(3)36-18-11-30-25(31-12-18)32-13-20(24(29)14-32)19-9-22(27)23(28)10-21(19)26/h9-12,15-17,20,24H,4-8,13-14,29H2,1-3H3/t15?,16-,20+,24-/m0/s1
InChIKeySBHYWLMSLSRNLV-JAVQUZCLSA-N
XLogP3.43
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-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-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 66692517) is (3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-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-butan-2-ylsulfonylpiperidin-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-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is CCC(C)S(=O)(=O)N1CCC([C@H](C)Oc2cnc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nc2)CC1.
What is the InChIKey of (3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is SBHYWLMSLSRNLV-JAVQUZCLSA-N. The full InChI is InChI=1S/C25H34F3N5O3S/c1-4-15(2)37(34,35)33-7-5-17(6-8-33)16(3)36-18-11-30-25(31-12-18)32-13-20(24(29)14-32)19-9-22(27)23(28)10-21(19)26/h9-12,15-17,20,24H,4-8,13-14,29H2,1-3H3/t15?,16-,20+,24-/m0/s1.
What are the key properties of (3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
(3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 541.64 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[5-[(1S)-1-(1-butan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 66692517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).