(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide

C23H23ClF2IN3O4S — CID 154991061

IUPAC(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1[C@H](I)C[C@H](C(=O)N[C@@H](c2cc(F)c(Cl)cc2F)C2CC2)N1C(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C23H23ClF2IN3O4S/c1-11-19(27)10-20(30(11)23(32)13-3-2-4-14(7-13)35(28,33)34)22(31)29-21(12-5-6-12)15-8-18(26)16(24)9-17(15)25/h2-4,7-9,11-12,19-21H,5-6,10H2,1H3,(H,29,31)(H2,28,33,34)/t11-,19-,20-,21-/m1/s1
InChIKeyNORFHPVBDBIADI-JEWSRIHYSA-N
MW637.87 g/mol
LogP3.94
Rot. Bonds6

About (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide

(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 154991061) has the molecular formula C23H23ClF2IN3O4S and a molecular weight of 637.87 g/mol. Its IUPAC name is (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID154991061
Molecular FormulaC23H23ClF2IN3O4S
Molecular Weight637.87 g/mol
Exact Mass637.01
IUPAC Name(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1[C@H](I)C[C@H](C(=O)N[C@@H](c2cc(F)c(Cl)cc2F)C2CC2)N1C(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C23H23ClF2IN3O4S/c1-11-19(27)10-20(30(11)23(32)13-3-2-4-14(7-13)35(28,33)34)22(31)29-21(12-5-6-12)15-8-18(26)16(24)9-17(15)25/h2-4,7-9,11-12,19-21H,5-6,10H2,1H3,(H,29,31)(H2,28,33,34)/t11-,19-,20-,21-/m1/s1
InChIKeyNORFHPVBDBIADI-JEWSRIHYSA-N
XLogP3.94
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.87
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide (CID 154991061) is (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide is C[C@@H]1[C@H](I)C[C@H](C(=O)N[C@@H](c2cc(F)c(Cl)cc2F)C2CC2)N1C(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is NORFHPVBDBIADI-JEWSRIHYSA-N. The full InChI is InChI=1S/C23H23ClF2IN3O4S/c1-11-19(27)10-20(30(11)23(32)13-3-2-4-14(7-13)35(28,33)34)22(31)29-21(12-5-6-12)15-8-18(26)16(24)9-17(15)25/h2-4,7-9,11-12,19-21H,5-6,10H2,1H3,(H,29,31)(H2,28,33,34)/t11-,19-,20-,21-/m1/s1.
What are the key properties of (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide?
(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 637.87 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 154991061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).