N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

C26H32ClF3N4O6S — CID 122503205

IUPACN-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CNC(=O)c1ccc3c(c1)OCCN3CCO)C(F)(F)F)nc2Cl
InChIInChI=1S/C26H32ClF3N4O6S/c1-23(2,3)41(38)33-24(4)14-40-20-16(24)12-19(32-21(20)27)25(37,26(28,29)30)13-31-22(36)15-5-6-17-18(11-15)39-10-8-34(17)7-9-35/h5-6,11-12,33,35,37H,7-10,13-14H2,1-4H3,(H,31,36)
InChIKeyNXKMFEOXIPUCJH-UHFFFAOYSA-N
MW621.08 g/mol
LogP2.77
Rot. Bonds8

About N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide

N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (PubChem CID 122503205) has the molecular formula C26H32ClF3N4O6S and a molecular weight of 621.08 g/mol. Its IUPAC name is N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
PubChem CID122503205
Molecular FormulaC26H32ClF3N4O6S
Molecular Weight621.08 g/mol
Exact Mass620.17
IUPAC NameN-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
SMILESCC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CNC(=O)c1ccc3c(c1)OCCN3CCO)C(F)(F)F)nc2Cl
InChIInChI=1S/C26H32ClF3N4O6S/c1-23(2,3)41(38)33-24(4)14-40-20-16(24)12-19(32-21(20)27)25(37,26(28,29)30)13-31-22(36)15-5-6-17-18(11-15)39-10-8-34(17)7-9-35/h5-6,11-12,33,35,37H,7-10,13-14H2,1-4H3,(H,31,36)
InChIKeyNXKMFEOXIPUCJH-UHFFFAOYSA-N
XLogP2.77
TPSA133.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.08
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide (CID 122503205) is N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is CC1(NS(=O)C(C)(C)C)COc2c1cc(C(O)(CNC(=O)c1ccc3c(c1)OCCN3CCO)C(F)(F)F)nc2Cl.
What is the InChIKey of N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
The InChIKey is NXKMFEOXIPUCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N4O6S/c1-23(2,3)41(38)33-24(4)14-40-20-16(24)12-19(32-21(20)27)25(37,26(28,29)30)13-31-22(36)15-5-6-17-18(11-15)39-10-8-34(17)7-9-35/h5-6,11-12,33,35,37H,7-10,13-14H2,1-4H3,(H,31,36).
What are the key properties of N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide?
N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide has a molecular weight of 621.08 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 122503205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).