ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C33H28ClN5O5S — CID 137464935

IUPACethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3ccc(Cl)cc3n2)n1
InChIInChI=1S/C33H28ClN5O5S/c1-2-43-32(41)27-18-45-30(37-27)28-14-20(15-39(28)31(40)26-16-38-12-11-19(34)13-29(38)36-26)35-33(42)44-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-13,16,18,20,25,28H,2,14-15,17H2,1H3,(H,35,42)/t20-,28-/m1/s1
InChIKeyYGPIMJDBYSCXKF-PIIWDFAUSA-N
MW642.14 g/mol
LogP6.12
Rot. Bonds7

About ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 137464935) has the molecular formula C33H28ClN5O5S and a molecular weight of 642.14 g/mol. Its IUPAC name is ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID137464935
Molecular FormulaC33H28ClN5O5S
Molecular Weight642.14 g/mol
Exact Mass641.15
IUPAC Nameethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3ccc(Cl)cc3n2)n1
InChIInChI=1S/C33H28ClN5O5S/c1-2-43-32(41)27-18-45-30(37-27)28-14-20(15-39(28)31(40)26-16-38-12-11-19(34)13-29(38)36-26)35-33(42)44-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-13,16,18,20,25,28H,2,14-15,17H2,1H3,(H,35,42)/t20-,28-/m1/s1
InChIKeyYGPIMJDBYSCXKF-PIIWDFAUSA-N
XLogP6.12
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.14
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 137464935) is ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H]2C[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CN2C(=O)c2cn3ccc(Cl)cc3n2)n1.
What is the InChIKey of ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is YGPIMJDBYSCXKF-PIIWDFAUSA-N. The full InChI is InChI=1S/C33H28ClN5O5S/c1-2-43-32(41)27-18-45-30(37-27)28-14-20(15-39(28)31(40)26-16-38-12-11-19(34)13-29(38)36-26)35-33(42)44-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-13,16,18,20,25,28H,2,14-15,17H2,1H3,(H,35,42)/t20-,28-/m1/s1.
What are the key properties of ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 642.14 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4R)-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137464935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).