methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate

C28H29ClFN5O5 — CID 168547646

IUPACmethyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCCOc1cc(-n2cc(C#N)c(N)c2C(=O)OC)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIInChI=1S/C28H29ClFN5O5/c1-3-39-24-11-23(35-15-18(12-31)25(32)26(35)28(37)38-2)22(29)10-21(24)27(36)33-13-20-16-34(8-9-40-20)14-17-4-6-19(30)7-5-17/h4-7,10-11,15,20H,3,8-9,13-14,16,32H2,1-2H3,(H,33,36)
InChIKeyXKCKUKCNTRCRLX-UHFFFAOYSA-N
MW570.02 g/mol
LogP3.54
Rot. Bonds9

About methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168547646) has the molecular formula C28H29ClFN5O5 and a molecular weight of 570.02 g/mol. Its IUPAC name is methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168547646
Molecular FormulaC28H29ClFN5O5
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC Namemethyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCCOc1cc(-n2cc(C#N)c(N)c2C(=O)OC)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIInChI=1S/C28H29ClFN5O5/c1-3-39-24-11-23(35-15-18(12-31)25(32)26(35)28(37)38-2)22(29)10-21(24)27(36)33-13-20-16-34(8-9-40-20)14-17-4-6-19(30)7-5-17/h4-7,10-11,15,20H,3,8-9,13-14,16,32H2,1-2H3,(H,33,36)
InChIKeyXKCKUKCNTRCRLX-UHFFFAOYSA-N
XLogP3.54
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.02
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate (CID 168547646) is methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate is CCOc1cc(-n2cc(C#N)c(N)c2C(=O)OC)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.
What is the InChIKey of methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is XKCKUKCNTRCRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O5/c1-3-39-24-11-23(35-15-18(12-31)25(32)26(35)28(37)38-2)22(29)10-21(24)27(36)33-13-20-16-34(8-9-40-20)14-17-4-6-19(30)7-5-17/h4-7,10-11,15,20H,3,8-9,13-14,16,32H2,1-2H3,(H,33,36).
What are the key properties of methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 570.02 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-chloro-5-ethoxy-4-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methylcarbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).