(2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C27H30F5N5O3S — CID 166040801

About (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166040801) has the molecular formula C27H30F5N5O3S and a molecular weight of 599.63 g/mol. Its IUPAC name is (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 166040801
• Molecular Formula: C27H30F5N5O3S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.20
• IUPAC Name: (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NC1CCCCC1)C(c1cnnc2ccccc12)N(C(=O)[C@H]1C[C@@H](O)CN1)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C27H30F5N5O3S/c28-41(29,30,31,32)20-12-10-18(11-13-20)37(27(40)24-14-19(38)15-33-24)25(26(39)35-17-6-2-1-3-7-17)22-16-34-36-23-9-5-4-8-21(22)23/h4-5,8-13,16-17,19,24-25,33,38H,1-3,6-7,14-15H2,(H,35,39)/t19-,24-,25?/m1/s1
• InChIKey: VLKHUWHZEYZYDY-MBXNTFAVSA-N
• XLogP: 5.53
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 166040801) is (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is O=C(NC1CCCCC1)C(c1cnnc2ccccc12)N(C(=O)[C@H]1C[C@@H](O)CN1)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is VLKHUWHZEYZYDY-MBXNTFAVSA-N. The full InChI is InChI=1S/C27H30F5N5O3S/c28-41(29,30,31,32)20-12-10-18(11-13-20)37(27(40)24-14-19(38)15-33-24)25(26(39)35-17-6-2-1-3-7-17)22-16-34-36-23-9-5-4-8-21(22)23/h4-5,8-13,16-17,19,24-25,33,38H,1-3,6-7,14-15H2,(H,35,39)/t19-,24-,25?/m1/s1.

What are the key properties of (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

(2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[1-cinnolin-4-yl-2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).