methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate

C19H21FN4O3 — CID 168549580

IUPACmethyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(F)ccc1NC1CCC(O)CC1
InChIInChI=1S/C19H21FN4O3/c1-27-19(26)18-17(22)11(9-21)10-24(18)16-8-12(20)2-7-15(16)23-13-3-5-14(25)6-4-13/h2,7-8,10,13-14,23,25H,3-6,22H2,1H3
InChIKeyBMGWXWASDPQNLH-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.57
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate (PubChem CID 168549580) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate
PubChem CID168549580
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Namemethyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(F)ccc1NC1CCC(O)CC1
InChIInChI=1S/C19H21FN4O3/c1-27-19(26)18-17(22)11(9-21)10-24(18)16-8-12(20)2-7-15(16)23-13-3-5-14(25)6-4-13/h2,7-8,10,13-14,23,25H,3-6,22H2,1H3
InChIKeyBMGWXWASDPQNLH-UHFFFAOYSA-N
XLogP2.57
TPSA113.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate (CID 168549580) is methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(F)ccc1NC1CCC(O)CC1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate?
The InChIKey is BMGWXWASDPQNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-27-19(26)18-17(22)11(9-21)10-24(18)16-8-12(20)2-7-15(16)23-13-3-5-14(25)6-4-13/h2,7-8,10,13-14,23,25H,3-6,22H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).