(2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide

C24H31FN4O6 — CID 90832592

IUPAC(2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(Oc2cc(O)n([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H](O)CO)n3)c2)c1F
InChIInChI=1S/C24H31FN4O6/c1-4-34-19-6-5-7-20(23(19)25)35-17-11-22(32)29(13-17)18(10-15(2)3)24(33)26-21-8-9-28(27-21)12-16(31)14-30/h5-9,11,13,15-16,18,30-32H,4,10,12,14H2,1-3H3,(H,26,27,33)/t16-,18+/m1/s1
InChIKeyDXRXNQDSHLPREU-AEFFLSMTSA-N
MW490.53 g/mol
LogP3.30
Rot. Bonds12

About (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide

(2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide (PubChem CID 90832592) has the molecular formula C24H31FN4O6 and a molecular weight of 490.53 g/mol. Its IUPAC name is (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide
PubChem CID90832592
Molecular FormulaC24H31FN4O6
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name(2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(Oc2cc(O)n([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H](O)CO)n3)c2)c1F
InChIInChI=1S/C24H31FN4O6/c1-4-34-19-6-5-7-20(23(19)25)35-17-11-22(32)29(13-17)18(10-15(2)3)24(33)26-21-8-9-28(27-21)12-16(31)14-30/h5-9,11,13,15-16,18,30-32H,4,10,12,14H2,1-3H3,(H,26,27,33)/t16-,18+/m1/s1
InChIKeyDXRXNQDSHLPREU-AEFFLSMTSA-N
XLogP3.30
TPSA131.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide?
The IUPAC name of (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide (CID 90832592) is (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide is CCOc1cccc(Oc2cc(O)n([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H](O)CO)n3)c2)c1F.
What is the InChIKey of (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide?
The InChIKey is DXRXNQDSHLPREU-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H31FN4O6/c1-4-34-19-6-5-7-20(23(19)25)35-17-11-22(32)29(13-17)18(10-15(2)3)24(33)26-21-8-9-28(27-21)12-16(31)14-30/h5-9,11,13,15-16,18,30-32H,4,10,12,14H2,1-3H3,(H,26,27,33)/t16-,18+/m1/s1.
What are the key properties of (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide?
(2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide has a molecular weight of 490.53 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-2-[4-(3-ethoxy-2-fluorophenoxy)-2-hydroxypyrrol-1-yl]-4-methylpentanamide is sourced from PubChem (CID 90832592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).