cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C29H30ClF4N3O4 — CID 155748170

IUPACcis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)c(NC(=O)c2ccc(CCOc3cc(F)nc(Cl)c3)n2[C@@H](C)CC)c1
InChIInChI=1S/C29H30ClF4N3O4/c1-4-16(3)37-18(10-11-41-19-13-25(30)36-26(31)14-19)7-9-24(37)27(38)35-23-12-17(6-8-22(23)29(32,33)34)20-15-21(20)28(39)40-5-2/h6-9,12-14,16,20-21H,4-5,10-11,15H2,1-3H3,(H,35,38)/t16-,20+,21+/m0/s1
InChIKeyUKTZTOLXEXLONF-ZLGUVYLKSA-N
MW596.02 g/mol
LogP7.21
Rot. Bonds11

About cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 155748170) has the molecular formula C29H30ClF4N3O4 and a molecular weight of 596.02 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID155748170
Molecular FormulaC29H30ClF4N3O4
Molecular Weight596.02 g/mol
Exact Mass595.19
IUPAC Namecis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)c(NC(=O)c2ccc(CCOc3cc(F)nc(Cl)c3)n2[C@@H](C)CC)c1
InChIInChI=1S/C29H30ClF4N3O4/c1-4-16(3)37-18(10-11-41-19-13-25(30)36-26(31)14-19)7-9-24(37)27(38)35-23-12-17(6-8-22(23)29(32,33)34)20-15-21(20)28(39)40-5-2/h6-9,12-14,16,20-21H,4-5,10-11,15H2,1-3H3,(H,35,38)/t16-,20+,21+/m0/s1
InChIKeyUKTZTOLXEXLONF-ZLGUVYLKSA-N
XLogP7.21
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.02
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 155748170) is cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)c(NC(=O)c2ccc(CCOc3cc(F)nc(Cl)c3)n2[C@@H](C)CC)c1.
What is the InChIKey of cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is UKTZTOLXEXLONF-ZLGUVYLKSA-N. The full InChI is InChI=1S/C29H30ClF4N3O4/c1-4-16(3)37-18(10-11-41-19-13-25(30)36-26(31)14-19)7-9-24(37)27(38)35-23-12-17(6-8-22(23)29(32,33)34)20-15-21(20)28(39)40-5-2/h6-9,12-14,16,20-21H,4-5,10-11,15H2,1-3H3,(H,35,38)/t16-,20+,21+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 596.02 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-chloro-6-fluoro-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 155748170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).