1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide

C25H27F2N5O4S2 — CID 171902440

IUPAC1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESC[C@]1(NC(=O)C2CCc3c(-c4cncc(OC(F)F)c4)nn(-c4cnc(C5CC5)s4)c3C2)CCS(=O)(=O)C1
InChIInChI=1S/C25H27F2N5O4S2/c1-25(6-7-38(34,35)13-25)30-22(33)15-4-5-18-19(9-15)32(20-12-29-23(37-20)14-2-3-14)31-21(18)16-8-17(11-28-10-16)36-24(26)27/h8,10-12,14-15,24H,2-7,9,13H2,1H3,(H,30,33)/t15?,25-/m0/s1
InChIKeyYBSKWROIOUFUFJ-RZNFBWOTSA-N
MW563.65 g/mol
LogP3.67
Rot. Bonds7

About 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide

1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 171902440) has the molecular formula C25H27F2N5O4S2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID171902440
Molecular FormulaC25H27F2N5O4S2
Molecular Weight563.65 g/mol
Exact Mass563.15
IUPAC Name1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESC[C@]1(NC(=O)C2CCc3c(-c4cncc(OC(F)F)c4)nn(-c4cnc(C5CC5)s4)c3C2)CCS(=O)(=O)C1
InChIInChI=1S/C25H27F2N5O4S2/c1-25(6-7-38(34,35)13-25)30-22(33)15-4-5-18-19(9-15)32(20-12-29-23(37-20)14-2-3-14)31-21(18)16-8-17(11-28-10-16)36-24(26)27/h8,10-12,14-15,24H,2-7,9,13H2,1H3,(H,30,33)/t15?,25-/m0/s1
InChIKeyYBSKWROIOUFUFJ-RZNFBWOTSA-N
XLogP3.67
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 171902440) is 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is C[C@]1(NC(=O)C2CCc3c(-c4cncc(OC(F)F)c4)nn(-c4cnc(C5CC5)s4)c3C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is YBSKWROIOUFUFJ-RZNFBWOTSA-N. The full InChI is InChI=1S/C25H27F2N5O4S2/c1-25(6-7-38(34,35)13-25)30-22(33)15-4-5-18-19(9-15)32(20-12-29-23(37-20)14-2-3-14)31-21(18)16-8-17(11-28-10-16)36-24(26)27/h8,10-12,14-15,24H,2-7,9,13H2,1H3,(H,30,33)/t15?,25-/m0/s1.
What are the key properties of 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 171902440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).