N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine

C25H30F3N7O2 — CID 11466484

IUPACN-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine
SMILESCCO[C@H]1CN(c2ncccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)nc2C(F)(F)F)nc1CC
InChIInChI=1S/C25H30F3N7O2/c1-5-16-21(15-9-10-20(36-4)34-22(15)25(26,27)28)31-17(6-2)23(32-16)33-18-13-35(14-19(18)37-7-3)24-29-11-8-12-30-24/h8-12,18-19H,5-7,13-14H2,1-4H3,(H,32,33)/t18-,19+/m1/s1
InChIKeyFYLDSGVNBTZJDI-MOPGFXCFSA-N
MW517.56 g/mol
LogP4.19
Rot. Bonds9

About N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine

N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine (PubChem CID 11466484) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine
PubChem CID11466484
Molecular FormulaC25H30F3N7O2
Molecular Weight517.56 g/mol
Exact Mass517.24
IUPAC NameN-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine
SMILESCCO[C@H]1CN(c2ncccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)nc2C(F)(F)F)nc1CC
InChIInChI=1S/C25H30F3N7O2/c1-5-16-21(15-9-10-20(36-4)34-22(15)25(26,27)28)31-17(6-2)23(32-16)33-18-13-35(14-19(18)37-7-3)24-29-11-8-12-30-24/h8-12,18-19H,5-7,13-14H2,1-4H3,(H,32,33)/t18-,19+/m1/s1
InChIKeyFYLDSGVNBTZJDI-MOPGFXCFSA-N
XLogP4.19
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine?
The IUPAC name of N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine (CID 11466484) is N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine.
What is the SMILES notation for N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine?
The canonical SMILES for N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine is CCO[C@H]1CN(c2ncccn2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)nc2C(F)(F)F)nc1CC.
What is the InChIKey of N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine?
The InChIKey is FYLDSGVNBTZJDI-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-5-16-21(15-9-10-20(36-4)34-22(15)25(26,27)28)31-17(6-2)23(32-16)33-18-13-35(14-19(18)37-7-3)24-29-11-8-12-30-24/h8-12,18-19H,5-7,13-14H2,1-4H3,(H,32,33)/t18-,19+/m1/s1.
What are the key properties of N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine?
N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine has a molecular weight of 517.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-ethoxy-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-amine is sourced from PubChem (CID 11466484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).