methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C25H29FN4O4 — CID 26135328

IUPACmethyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)Cc3ccccc3F)cnc21
InChIInChI=1S/C25H29FN4O4/c1-4-30-22(25(32)33-3)21(29-24(31)17-9-10-34-14-17)19-12-18(13-27-23(19)30)28-15(2)11-16-7-5-6-8-20(16)26/h5-8,12-13,15,17,28H,4,9-11,14H2,1-3H3,(H,29,31)/t15-,17-/m1/s1
InChIKeyACLRYDWUPCZGFF-NVXWUHKLSA-N
MW468.53 g/mol
LogP4.00
Rot. Bonds8

About methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26135328) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26135328
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Namemethyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)Cc3ccccc3F)cnc21
InChIInChI=1S/C25H29FN4O4/c1-4-30-22(25(32)33-3)21(29-24(31)17-9-10-34-14-17)19-12-18(13-27-23(19)30)28-15(2)11-16-7-5-6-8-20(16)26/h5-8,12-13,15,17,28H,4,9-11,14H2,1-3H3,(H,29,31)/t15-,17-/m1/s1
InChIKeyACLRYDWUPCZGFF-NVXWUHKLSA-N
XLogP4.00
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26135328) is methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)Cc3ccccc3F)cnc21.
What is the InChIKey of methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ACLRYDWUPCZGFF-NVXWUHKLSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-4-30-22(25(32)33-3)21(29-24(31)17-9-10-34-14-17)19-12-18(13-27-23(19)30)28-15(2)11-16-7-5-6-8-20(16)26/h5-8,12-13,15,17,28H,4,9-11,14H2,1-3H3,(H,29,31)/t15-,17-/m1/s1.
What are the key properties of methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-5-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26135328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).