(2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C37H31F2N7O5 — CID 53303919

IUPAC(2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccc(F)n4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)c1cccc(F)n1
InChIInChI=1S/C37H31F2N7O5/c38-31-9-1-5-26(43-31)36(49)45-19-3-7-28(45)33(47)41-24-15-11-22(12-16-24)30-21-40-35(51-30)23-13-17-25(18-14-23)42-34(48)29-8-4-20-46(29)37(50)27-6-2-10-32(39)44-27/h1-2,5-6,9-18,21,28-29H,3-4,7-8,19-20H2,(H,41,47)(H,42,48)/t28-,29-/m0/s1
InChIKeyDACMWVDUZXNERT-VMPREFPWSA-N
MW691.70 g/mol
LogP5.56
Rot. Bonds8

About (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53303919) has the molecular formula C37H31F2N7O5 and a molecular weight of 691.70 g/mol. Its IUPAC name is (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID53303919
Molecular FormulaC37H31F2N7O5
Molecular Weight691.70 g/mol
Exact Mass691.24
IUPAC Name(2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccc(F)n4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)c1cccc(F)n1
InChIInChI=1S/C37H31F2N7O5/c38-31-9-1-5-26(43-31)36(49)45-19-3-7-28(45)33(47)41-24-15-11-22(12-16-24)30-21-40-35(51-30)23-13-17-25(18-14-23)42-34(48)29-8-4-20-46(29)37(50)27-6-2-10-32(39)44-27/h1-2,5-6,9-18,21,28-29H,3-4,7-8,19-20H2,(H,41,47)(H,42,48)/t28-,29-/m0/s1
InChIKeyDACMWVDUZXNERT-VMPREFPWSA-N
XLogP5.56
TPSA150.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

3-[4-(Phenylamino)phenyl]-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]propan-1-one
CID 16736227
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CID 162506765
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[2-[3-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76311162
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[3-[2-[3-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76325666
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53304128
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CID 58055783
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CID 67011331
2-[4-[4-[(6-Fluoro-3-pyridinyl)methyl]piperazin-1-yl]phenyl]-1,3-benzoxazole
CID 71292341
(2S)-N-[(1S)-1-[5-(2-cyclopropyl-7-fluoroquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506864
4-{[4-(2-Phenyl-1,3-oxazol-5-yl)phenyl]amino}-3-penten-2-one
CID 5310855
2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride
CID 56839386
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76329226

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53303919) is (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccc(F)n4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)c1cccc(F)n1.
What is the InChIKey of (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is DACMWVDUZXNERT-VMPREFPWSA-N. The full InChI is InChI=1S/C37H31F2N7O5/c38-31-9-1-5-26(43-31)36(49)45-19-3-7-28(45)33(47)41-24-15-11-22(12-16-24)30-21-40-35(51-30)23-13-17-25(18-14-23)42-34(48)29-8-4-20-46(29)37(50)27-6-2-10-32(39)44-27/h1-2,5-6,9-18,21,28-29H,3-4,7-8,19-20H2,(H,41,47)(H,42,48)/t28-,29-/m0/s1.
What are the key properties of (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 691.70 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53303919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).