(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H29F2N7O2S — CID 167616188

IUPAC(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NC3CC34CC4)c2C1
InChIInChI=1S/C26H29F2N7O2S/c1-34-21(9-16(33-34)23(27)28)31-25-32-29-12-35(25)14-4-5-18-15(8-14)22(19(38-18)10-17(36)13-2-3-13)24(37)30-20-11-26(20)6-7-26/h9,12-14,20,23H,2-8,10-11H2,1H3,(H,30,37)(H,31,32)/t14-,20?/m0/s1
InChIKeyDEQVORLXKRZCER-PVCZSOGJSA-N
MW541.63 g/mol
LogP4.29
Rot. Bonds9

About (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167616188) has the molecular formula C26H29F2N7O2S and a molecular weight of 541.63 g/mol. Its IUPAC name is (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167616188
Molecular FormulaC26H29F2N7O2S
Molecular Weight541.63 g/mol
Exact Mass541.21
IUPAC Name(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NC3CC34CC4)c2C1
InChIInChI=1S/C26H29F2N7O2S/c1-34-21(9-16(33-34)23(27)28)31-25-32-29-12-35(25)14-4-5-18-15(8-14)22(19(38-18)10-17(36)13-2-3-13)24(37)30-20-11-26(20)6-7-26/h9,12-14,20,23H,2-8,10-11H2,1H3,(H,30,37)(H,31,32)/t14-,20?/m0/s1
InChIKeyDEQVORLXKRZCER-PVCZSOGJSA-N
XLogP4.29
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167616188) is (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NC3CC34CC4)c2C1.
What is the InChIKey of (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DEQVORLXKRZCER-PVCZSOGJSA-N. The full InChI is InChI=1S/C26H29F2N7O2S/c1-34-21(9-16(33-34)23(27)28)31-25-32-29-12-35(25)14-4-5-18-15(8-14)22(19(38-18)10-17(36)13-2-3-13)24(37)30-20-11-26(20)6-7-26/h9,12-14,20,23H,2-8,10-11H2,1H3,(H,30,37)(H,31,32)/t14-,20?/m0/s1.
What are the key properties of (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167616188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).