N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H30F2N8O3S — CID 166003733

IUPACN-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1sc2c(c1C(=O)NCC1CC1)CC(n1cnnc1Nc1cc(OC(F)F)nn1C)CC2
InChIInChI=1S/C25H30F2N8O3S/c1-12-7-15(12)21(36)31-23-20(22(37)28-10-13-3-4-13)16-8-14(5-6-17(16)39-23)35-11-29-32-25(35)30-18-9-19(33-34(18)2)38-24(26)27/h9,11-15,24H,3-8,10H2,1-2H3,(H,28,37)(H,30,32)(H,31,36)/t12-,14?,15-/m0/s1
InChIKeyMHURYAALJYKUOJ-JDLVMGNASA-N
MW560.63 g/mol
LogP3.88
Rot. Bonds10

About N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 166003733) has the molecular formula C25H30F2N8O3S and a molecular weight of 560.63 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID166003733
Molecular FormulaC25H30F2N8O3S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC NameN-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1sc2c(c1C(=O)NCC1CC1)CC(n1cnnc1Nc1cc(OC(F)F)nn1C)CC2
InChIInChI=1S/C25H30F2N8O3S/c1-12-7-15(12)21(36)31-23-20(22(37)28-10-13-3-4-13)16-8-14(5-6-17(16)39-23)35-11-29-32-25(35)30-18-9-19(33-34(18)2)38-24(26)27/h9,11-15,24H,3-8,10H2,1-2H3,(H,28,37)(H,30,32)(H,31,36)/t12-,14?,15-/m0/s1
InChIKeyMHURYAALJYKUOJ-JDLVMGNASA-N
XLogP3.88
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 166003733) is N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1C[C@@H]1C(=O)Nc1sc2c(c1C(=O)NCC1CC1)CC(n1cnnc1Nc1cc(OC(F)F)nn1C)CC2.
What is the InChIKey of N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MHURYAALJYKUOJ-JDLVMGNASA-N. The full InChI is InChI=1S/C25H30F2N8O3S/c1-12-7-15(12)21(36)31-23-20(22(37)28-10-13-3-4-13)16-8-14(5-6-17(16)39-23)35-11-29-32-25(35)30-18-9-19(33-34(18)2)38-24(26)27/h9,11-15,24H,3-8,10H2,1-2H3,(H,28,37)(H,30,32)(H,31,36)/t12-,14?,15-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166003733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).