cis-(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-carboxylic acid

C27H26ClF4N3O4 — CID 155451787

IUPACcis-(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-carboxylic acid
SMILESCC[C@H](C)n1c(CCOc2cc(F)nc(Cl)c2)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C27H26ClF4N3O4/c1-3-14(2)35-16(8-9-39-17-11-23(28)34-24(29)12-17)5-7-22(35)25(36)33-21-10-15(18-13-19(18)26(37)38)4-6-20(21)27(30,31)32/h4-7,10-12,14,18-19H,3,8-9,13H2,1-2H3,(H,33,36)(H,37,38)/t14-,18+,19+/m0/s1
InChIKeySFLOGAVGELSEDV-GDIGMMSISA-N
MW567.97 g/mol
LogP6.73
Rot. Bonds10

About cis-(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-carboxylic acid

cis-(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-carboxylic acid (PubChem CID 155451787) has the molecular formula C27H26ClF4N3O4 and a molecular weight of 567.97 g/mol. Its IUPAC name is cis-(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-carboxylic acid.

Molecular Properties

Compound Namecis-(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-carboxylic acid
PubChem CID155451787
Molecular FormulaC27H26ClF4N3O4
Molecular Weight567.97 g/mol
Exact Mass567.15
IUPAC Namecis-(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-carboxylic acid
SMILESCC[C@H](C)n1c(CCOc2cc(F)nc(Cl)c2)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C27H26ClF4N3O4/c1-3-14(2)35-16(8-9-39-17-11-23(28)34-24(29)12-17)5-7-22(35)25(36)33-21-10-15(18-13-19(18)26(37)38)4-6-20(21)27(30,31)32/h4-7,10-12,14,18-19H,3,8-9,13H2,1-2H3,(H,33,36)(H,37,38)/t14-,18+,19+/m0/s1
InChIKeySFLOGAVGELSEDV-GDIGMMSISA-N
XLogP6.73
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.97
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cis-(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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(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-carboxylic acid?
The IUPAC name of cis-(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-carboxylic acid (CID 155451787) is cis-(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-carboxylic acid.
What is the SMILES notation for cis-(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-carboxylic acid?
The canonical SMILES for cis-(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-carboxylic acid is CC[C@H](C)n1c(CCOc2cc(F)nc(Cl)c2)ccc1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of cis-(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-carboxylic acid?
The InChIKey is SFLOGAVGELSEDV-GDIGMMSISA-N. The full InChI is InChI=1S/C27H26ClF4N3O4/c1-3-14(2)35-16(8-9-39-17-11-23(28)34-24(29)12-17)5-7-22(35)25(36)33-21-10-15(18-13-19(18)26(37)38)4-6-20(21)27(30,31)32/h4-7,10-12,14,18-19H,3,8-9,13H2,1-2H3,(H,33,36)(H,37,38)/t14-,18+,19+/m0/s1.
What are the key properties of cis-(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-carboxylic acid?
cis-(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-carboxylic acid has a molecular weight of 567.97 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(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-carboxylic acid is sourced from PubChem (CID 155451787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).