1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C21H24F3N3O5 — CID 134214219

IUPAC1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC[C@@H]3C[C@](O)(CC(F)(F)F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C21H24F3N3O5/c1-11(2)32-16-8-14-12(7-15(16)17(25)28)3-5-26-18(14)31-6-4-13-9-20(30,19(29)27-13)10-21(22,23)24/h3,5,7-8,11,13,30H,4,6,9-10H2,1-2H3,(H2,25,28)(H,27,29)/t13-,20+/m1/s1
InChIKeyCTPVNVKUPQIIGX-XCLFUZPHSA-N
MW455.43 g/mol
LogP2.46
Rot. Bonds8

About 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 134214219) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID134214219
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC[C@@H]3C[C@](O)(CC(F)(F)F)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C21H24F3N3O5/c1-11(2)32-16-8-14-12(7-15(16)17(25)28)3-5-26-18(14)31-6-4-13-9-20(30,19(29)27-13)10-21(22,23)24/h3,5,7-8,11,13,30H,4,6,9-10H2,1-2H3,(H2,25,28)(H,27,29)/t13-,20+/m1/s1
InChIKeyCTPVNVKUPQIIGX-XCLFUZPHSA-N
XLogP2.46
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 134214219) is 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OCC[C@@H]3C[C@](O)(CC(F)(F)F)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is CTPVNVKUPQIIGX-XCLFUZPHSA-N. The full InChI is InChI=1S/C21H24F3N3O5/c1-11(2)32-16-8-14-12(7-15(16)17(25)28)3-5-26-18(14)31-6-4-13-9-20(30,19(29)27-13)10-21(22,23)24/h3,5,7-8,11,13,30H,4,6,9-10H2,1-2H3,(H2,25,28)(H,27,29)/t13-,20+/m1/s1.
What are the key properties of 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 455.43 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 134214219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).