(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

C25H29FN4O5 — CID 67490390

IUPAC(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1cnc([C@H]2COC(C)(C)O2)cn1)N1CC(Oc2ccccc2F)=CC1=O
InChIInChI=1S/C25H29FN4O5/c1-15(2)9-19(30-13-16(10-23(30)31)34-20-8-6-5-7-17(20)26)24(32)29-22-12-27-18(11-28-22)21-14-33-25(3,4)35-21/h5-8,10-12,15,19,21H,9,13-14H2,1-4H3,(H,28,29,32)/t19?,21-/m1/s1
InChIKeyDVLLQKFUVTZJTI-VGAJERRHSA-N
MW484.53 g/mol
LogP3.60
Rot. Bonds8

About (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (PubChem CID 67490390) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
PubChem CID67490390
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)Nc1cnc([C@H]2COC(C)(C)O2)cn1)N1CC(Oc2ccccc2F)=CC1=O
InChIInChI=1S/C25H29FN4O5/c1-15(2)9-19(30-13-16(10-23(30)31)34-20-8-6-5-7-17(20)26)24(32)29-22-12-27-18(11-28-22)21-14-33-25(3,4)35-21/h5-8,10-12,15,19,21H,9,13-14H2,1-4H3,(H,28,29,32)/t19?,21-/m1/s1
InChIKeyDVLLQKFUVTZJTI-VGAJERRHSA-N
XLogP3.60
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The IUPAC name of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (CID 67490390) is (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is CC(C)CC(C(=O)Nc1cnc([C@H]2COC(C)(C)O2)cn1)N1CC(Oc2ccccc2F)=CC1=O.
What is the InChIKey of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The InChIKey is DVLLQKFUVTZJTI-VGAJERRHSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-15(2)9-19(30-13-16(10-23(30)31)34-20-8-6-5-7-17(20)26)24(32)29-22-12-27-18(11-28-22)21-14-33-25(3,4)35-21/h5-8,10-12,15,19,21H,9,13-14H2,1-4H3,(H,28,29,32)/t19?,21-/m1/s1.
What are the key properties of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide has a molecular weight of 484.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[3-(2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is sourced from PubChem (CID 67490390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).