(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C29H28F3N5O4S — CID 122685726

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCCC2)n1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C29H28F3N5O4S/c30-29(31,32)21-11-9-19(10-12-21)23-17-22(34-28(35-23)36-13-3-4-14-36)18-33-27(38)24-7-5-15-37(24)42(39,40)26-16-20-6-1-2-8-25(20)41-26/h1-2,6,8-12,16-17,24H,3-5,7,13-15,18H2,(H,33,38)/t24-/m0/s1
InChIKeyQHWBZDYRXPAGSH-DEOSSOPVSA-N
MW599.64 g/mol
LogP4.98
Rot. Bonds7

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685726) has the molecular formula C29H28F3N5O4S and a molecular weight of 599.64 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685726
Molecular FormulaC29H28F3N5O4S
Molecular Weight599.64 g/mol
Exact Mass599.18
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCCC2)n1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C29H28F3N5O4S/c30-29(31,32)21-11-9-19(10-12-21)23-17-22(34-28(35-23)36-13-3-4-14-36)18-33-27(38)24-7-5-15-37(24)42(39,40)26-16-20-6-1-2-8-25(20)41-26/h1-2,6,8-12,16-17,24H,3-5,7,13-15,18H2,(H,33,38)/t24-/m0/s1
InChIKeyQHWBZDYRXPAGSH-DEOSSOPVSA-N
XLogP4.98
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 122685726) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCCC2)n1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QHWBZDYRXPAGSH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28F3N5O4S/c30-29(31,32)21-11-9-19(10-12-21)23-17-22(34-28(35-23)36-13-3-4-14-36)18-33-27(38)24-7-5-15-37(24)42(39,40)26-16-20-6-1-2-8-25(20)41-26/h1-2,6,8-12,16-17,24H,3-5,7,13-15,18H2,(H,33,38)/t24-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 599.64 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).