tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate

C27H30F6N4O3 — CID 122490254

IUPACtert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1C/C=C(\F)CC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H30F6N4O3/c1-14(28)19-13-34-21(17-11-35-24(36-12-17)27(31,32)33)8-16(19)6-7-18(29)9-23(38)22-10-20(30)15(2)37(22)25(39)40-26(3,4)5/h7-8,11-15,20,22H,6,9-10H2,1-5H3/b18-7-/t14?,15-,20+,22-/m0/s1
InChIKeyNWCVHMHWGRFIQN-YYDBFZMRSA-N
MW572.55 g/mol
LogP6.68
Rot. Bonds7

About tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 122490254) has the molecular formula C27H30F6N4O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID122490254
Molecular FormulaC27H30F6N4O3
Molecular Weight572.55 g/mol
Exact Mass572.22
IUPAC Nametert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1C/C=C(\F)CC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H30F6N4O3/c1-14(28)19-13-34-21(17-11-35-24(36-12-17)27(31,32)33)8-16(19)6-7-18(29)9-23(38)22-10-20(30)15(2)37(22)25(39)40-26(3,4)5/h7-8,11-15,20,22H,6,9-10H2,1-5H3/b18-7-/t14?,15-,20+,22-/m0/s1
InChIKeyNWCVHMHWGRFIQN-YYDBFZMRSA-N
XLogP6.68
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate (CID 122490254) is tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate is CC(F)c1cnc(-c2cnc(C(F)(F)F)nc2)cc1C/C=C(\F)CC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is NWCVHMHWGRFIQN-YYDBFZMRSA-N. The full InChI is InChI=1S/C27H30F6N4O3/c1-14(28)19-13-34-21(17-11-35-24(36-12-17)27(31,32)33)8-16(19)6-7-18(29)9-23(38)22-10-20(30)15(2)37(22)25(39)40-26(3,4)5/h7-8,11-15,20,22H,6,9-10H2,1-5H3/b18-7-/t14?,15-,20+,22-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 572.55 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-3-fluoro-5-[(Z)-3-fluoro-5-[5-(1-fluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]pent-3-enoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122490254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).