(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide

C22H16F4N6O4S — CID 122685735

IUPAC(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C22H16F4N6O4S/c23-14-1-2-18-12(5-14)6-19(36-18)37(34,35)32-4-3-17(32)20(33)27-10-15-7-16(31-11-30-15)13-8-28-21(29-9-13)22(24,25)26/h1-2,5-9,11,17H,3-4,10H2,(H,27,33)/t17-/m0/s1
InChIKeyRDPWDTURICDLNS-KRWDZBQOSA-N
MW536.47 g/mol
LogP2.92
Rot. Bonds6

About (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide

(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide (PubChem CID 122685735) has the molecular formula C22H16F4N6O4S and a molecular weight of 536.47 g/mol. Its IUPAC name is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
PubChem CID122685735
Molecular FormulaC22H16F4N6O4S
Molecular Weight536.47 g/mol
Exact Mass536.09
IUPAC Name(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C22H16F4N6O4S/c23-14-1-2-18-12(5-14)6-19(36-18)37(34,35)32-4-3-17(32)20(33)27-10-15-7-16(31-11-30-15)13-8-28-21(29-9-13)22(24,25)26/h1-2,5-9,11,17H,3-4,10H2,(H,27,33)/t17-/m0/s1
InChIKeyRDPWDTURICDLNS-KRWDZBQOSA-N
XLogP2.92
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide (CID 122685735) is (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
The InChIKey is RDPWDTURICDLNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H16F4N6O4S/c23-14-1-2-18-12(5-14)6-19(36-18)37(34,35)32-4-3-17(32)20(33)27-10-15-7-16(31-11-30-15)13-8-28-21(29-9-13)22(24,25)26/h1-2,5-9,11,17H,3-4,10H2,(H,27,33)/t17-/m0/s1.
What are the key properties of (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide?
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide has a molecular weight of 536.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide is sourced from PubChem (CID 122685735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).