(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide

C27H33FN4O6 — CID 91172033

IUPAC(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(Oc2cc(O)n(C(CC(C)C)C(=O)Nc3cnc([C@H]4COC(C)(C)O4)cn3)c2)c1F
InChIInChI=1S/C27H33FN4O6/c1-6-35-20-8-7-9-21(25(20)28)37-17-11-24(33)32(14-17)19(10-16(2)3)26(34)31-23-13-29-18(12-30-23)22-15-36-27(4,5)38-22/h7-9,11-14,16,19,22,33H,6,10,15H2,1-5H3,(H,30,31,34)/t19?,22-/m1/s1
InChIKeyYTNXWPQZWWKMLK-AVKWCDSFSA-N
MW528.58 g/mol
LogP5.36
Rot. Bonds10

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

(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide (PubChem CID 91172033) has the molecular formula C27H33FN4O6 and a molecular weight of 528.58 g/mol. Its IUPAC name is (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide
PubChem CID91172033
Molecular FormulaC27H33FN4O6
Molecular Weight528.58 g/mol
Exact Mass528.24
IUPAC Name(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(Oc2cc(O)n(C(CC(C)C)C(=O)Nc3cnc([C@H]4COC(C)(C)O4)cn3)c2)c1F
InChIInChI=1S/C27H33FN4O6/c1-6-35-20-8-7-9-21(25(20)28)37-17-11-24(33)32(14-17)19(10-16(2)3)26(34)31-23-13-29-18(12-30-23)22-15-36-27(4,5)38-22/h7-9,11-14,16,19,22,33H,6,10,15H2,1-5H3,(H,30,31,34)/t19?,22-/m1/s1
InChIKeyYTNXWPQZWWKMLK-AVKWCDSFSA-N
XLogP5.36
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide with MolForge

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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-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide?
The IUPAC name of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide (CID 91172033) is (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-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-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide is CCOc1cccc(Oc2cc(O)n(C(CC(C)C)C(=O)Nc3cnc([C@H]4COC(C)(C)O4)cn3)c2)c1F.
What is the InChIKey of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide?
The InChIKey is YTNXWPQZWWKMLK-AVKWCDSFSA-N. The full InChI is InChI=1S/C27H33FN4O6/c1-6-35-20-8-7-9-21(25(20)28)37-17-11-24(33)32(14-17)19(10-16(2)3)26(34)31-23-13-29-18(12-30-23)22-15-36-27(4,5)38-22/h7-9,11-14,16,19,22,33H,6,10,15H2,1-5H3,(H,30,31,34)/t19?,22-/m1/s1.
What are the key properties of (2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide?
(2S)-N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide has a molecular weight of 528.58 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide is sourced from PubChem (CID 91172033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).