(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide

C25H30Cl2N4O5 — CID 90884135

IUPAC(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H]2COC(C)(C)O2)n1)n1cc(Oc2cccc(Cl)c2Cl)cc1O
InChIInChI=1S/C25H30Cl2N4O5/c1-15(2)10-19(31-13-16(11-22(31)32)35-20-7-5-6-18(26)23(20)27)24(33)28-21-8-9-30(29-21)12-17-14-34-25(3,4)36-17/h5-9,11,13,15,17,19,32H,10,12,14H2,1-4H3,(H,28,29,33)/t17-,19+/m1/s1
InChIKeyMDSAXFSUOHMLPX-MJGOQNOKSA-N
MW537.44 g/mol
LogP5.87
Rot. Bonds9

About (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide

(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide (PubChem CID 90884135) has the molecular formula C25H30Cl2N4O5 and a molecular weight of 537.44 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
PubChem CID90884135
Molecular FormulaC25H30Cl2N4O5
Molecular Weight537.44 g/mol
Exact Mass536.16
IUPAC Name(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H]2COC(C)(C)O2)n1)n1cc(Oc2cccc(Cl)c2Cl)cc1O
InChIInChI=1S/C25H30Cl2N4O5/c1-15(2)10-19(31-13-16(11-22(31)32)35-20-7-5-6-18(26)23(20)27)24(33)28-21-8-9-30(29-21)12-17-14-34-25(3,4)36-17/h5-9,11,13,15,17,19,32H,10,12,14H2,1-4H3,(H,28,29,33)/t17-,19+/m1/s1
InChIKeyMDSAXFSUOHMLPX-MJGOQNOKSA-N
XLogP5.87
TPSA99.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide (CID 90884135) is (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide is CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H]2COC(C)(C)O2)n1)n1cc(Oc2cccc(Cl)c2Cl)cc1O.
What is the InChIKey of (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
The InChIKey is MDSAXFSUOHMLPX-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H30Cl2N4O5/c1-15(2)10-19(31-13-16(11-22(31)32)35-20-7-5-6-18(26)23(20)27)24(33)28-21-8-9-30(29-21)12-17-14-34-25(3,4)36-17/h5-9,11,13,15,17,19,32H,10,12,14H2,1-4H3,(H,28,29,33)/t17-,19+/m1/s1.
What are the key properties of (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide?
(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide has a molecular weight of 537.44 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide is sourced from PubChem (CID 90884135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).