(2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C27H30ClF3N6O3S — CID 59543845

IUPAC(2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCCN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@H](C(=O)NC4(C#N)CC4)N(c4ncccc4C(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C27H30ClF3N6O3S/c1-2-35-10-12-36(13-11-35)18-5-6-23(21(28)14-18)41(39,40)19-15-22(25(38)34-26(17-32)7-8-26)37(16-19)24-20(27(29,30)31)4-3-9-33-24/h3-6,9,14,19,22H,2,7-8,10-13,15-16H2,1H3,(H,34,38)/t19-,22-/m1/s1
InChIKeyCZCVHOZGJZYVFQ-DENIHFKCSA-N
MW611.09 g/mol
LogP3.49
Rot. Bonds7

About (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 59543845) has the molecular formula C27H30ClF3N6O3S and a molecular weight of 611.09 g/mol. Its IUPAC name is (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID59543845
Molecular FormulaC27H30ClF3N6O3S
Molecular Weight611.09 g/mol
Exact Mass610.17
IUPAC Name(2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCCN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@H](C(=O)NC4(C#N)CC4)N(c4ncccc4C(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C27H30ClF3N6O3S/c1-2-35-10-12-36(13-11-35)18-5-6-23(21(28)14-18)41(39,40)19-15-22(25(38)34-26(17-32)7-8-26)37(16-19)24-20(27(29,30)31)4-3-9-33-24/h3-6,9,14,19,22H,2,7-8,10-13,15-16H2,1H3,(H,34,38)/t19-,22-/m1/s1
InChIKeyCZCVHOZGJZYVFQ-DENIHFKCSA-N
XLogP3.49
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.09
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 59543845) is (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is CCN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@H](C(=O)NC4(C#N)CC4)N(c4ncccc4C(F)(F)F)C3)c(Cl)c2)CC1.
What is the InChIKey of (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is CZCVHOZGJZYVFQ-DENIHFKCSA-N. The full InChI is InChI=1S/C27H30ClF3N6O3S/c1-2-35-10-12-36(13-11-35)18-5-6-23(21(28)14-18)41(39,40)19-15-22(25(38)34-26(17-32)7-8-26)37(16-19)24-20(27(29,30)31)4-3-9-33-24/h3-6,9,14,19,22H,2,7-8,10-13,15-16H2,1H3,(H,34,38)/t19-,22-/m1/s1.
What are the key properties of (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 611.09 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).