(2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide

C22H18F3N5O5S — CID 122685928

IUPAC(2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cnccc2o1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C22H18F3N5O5S/c1-13(30-36(32,33)20-8-15-10-26-7-6-19(15)34-20)21(31)27-11-16-9-18(29-12-28-16)14-2-4-17(5-3-14)35-22(23,24)25/h2-10,12-13,30H,11H2,1H3,(H,27,31)/t13-/m0/s1
InChIKeySQGRKOADIMMRMW-ZDUSSCGKSA-N
MW521.48 g/mol
LogP3.17
Rot. Bonds8

About (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide

(2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 122685928) has the molecular formula C22H18F3N5O5S and a molecular weight of 521.48 g/mol. Its IUPAC name is (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide
PubChem CID122685928
Molecular FormulaC22H18F3N5O5S
Molecular Weight521.48 g/mol
Exact Mass521.10
IUPAC Name(2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cnccc2o1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C22H18F3N5O5S/c1-13(30-36(32,33)20-8-15-10-26-7-6-19(15)34-20)21(31)27-11-16-9-18(29-12-28-16)14-2-4-17(5-3-14)35-22(23,24)25/h2-10,12-13,30H,11H2,1H3,(H,27,31)/t13-/m0/s1
InChIKeySQGRKOADIMMRMW-ZDUSSCGKSA-N
XLogP3.17
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide (CID 122685928) is (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cnccc2o1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1.
What is the InChIKey of (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?
The InChIKey is SQGRKOADIMMRMW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18F3N5O5S/c1-13(30-36(32,33)20-8-15-10-26-7-6-19(15)34-20)21(31)27-11-16-9-18(29-12-28-16)14-2-4-17(5-3-14)35-22(23,24)25/h2-10,12-13,30H,11H2,1H3,(H,27,31)/t13-/m0/s1.
What are the key properties of (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?
(2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 521.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furo[3,2-c]pyridin-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide is sourced from PubChem (CID 122685928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).