2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide

C30H27F4N5O4S — CID 166688128

IUPAC2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2c(OC3CC3)cc(C(=O)NCC(O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C3CC3)cc2s1
InChIInChI=1S/C30H27F4N5O4S/c31-17-5-1-14(2-6-17)23-25-19(29(36,13-42-25)30(32,33)34)11-22(38-23)28(41,16-3-4-16)12-37-26(40)15-9-20(43-18-7-8-18)24-21(10-15)44-27(35)39-24/h1-2,5-6,9-11,16,18,41H,3-4,7-8,12-13,36H2,(H2,35,39)(H,37,40)/t28?,29-/m0/s1
InChIKeyQPQZLQPIXXOHNE-XIJSCUBXSA-N
MW629.64 g/mol
LogP4.76
Rot. Bonds8

About 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide

2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide (PubChem CID 166688128) has the molecular formula C30H27F4N5O4S and a molecular weight of 629.64 g/mol. Its IUPAC name is 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide
PubChem CID166688128
Molecular FormulaC30H27F4N5O4S
Molecular Weight629.64 g/mol
Exact Mass629.17
IUPAC Name2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2c(OC3CC3)cc(C(=O)NCC(O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C3CC3)cc2s1
InChIInChI=1S/C30H27F4N5O4S/c31-17-5-1-14(2-6-17)23-25-19(29(36,13-42-25)30(32,33)34)11-22(38-23)28(41,16-3-4-16)12-37-26(40)15-9-20(43-18-7-8-18)24-21(10-15)44-27(35)39-24/h1-2,5-6,9-11,16,18,41H,3-4,7-8,12-13,36H2,(H2,35,39)(H,37,40)/t28?,29-/m0/s1
InChIKeyQPQZLQPIXXOHNE-XIJSCUBXSA-N
XLogP4.76
TPSA145.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.64
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide (CID 166688128) is 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide is Nc1nc2c(OC3CC3)cc(C(=O)NCC(O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C3CC3)cc2s1.
What is the InChIKey of 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide?
The InChIKey is QPQZLQPIXXOHNE-XIJSCUBXSA-N. The full InChI is InChI=1S/C30H27F4N5O4S/c31-17-5-1-14(2-6-17)23-25-19(29(36,13-42-25)30(32,33)34)11-22(38-23)28(41,16-3-4-16)12-37-26(40)15-9-20(43-18-7-8-18)24-21(10-15)44-27(35)39-24/h1-2,5-6,9-11,16,18,41H,3-4,7-8,12-13,36H2,(H2,35,39)(H,37,40)/t28?,29-/m0/s1.
What are the key properties of 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide?
2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide has a molecular weight of 629.64 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 166688128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).