3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide

C30H31F2N7O5S3 — CID 176620729

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C3=CCN(S(=O)(=O)C(C)C)CC3)c3n[nH]c(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C30H31F2N7O5S3/c1-18(2)46(40,41)38-13-9-20(10-14-38)23-15-22(16-24-25(23)34-35-26(24)28-36-37-29(45-28)27(31)32)47(42,43)39(30(33-3)11-12-30)17-19-5-7-21(44-4)8-6-19/h5-9,15-16,18,27H,10-14,17H2,1-2,4H3,(H,34,35)
InChIKeyQJTGCIKDFPQEHM-UHFFFAOYSA-N
MW703.82 g/mol
LogP5.46
Rot. Bonds11

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide (PubChem CID 176620729) has the molecular formula C30H31F2N7O5S3 and a molecular weight of 703.82 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide
PubChem CID176620729
Molecular FormulaC30H31F2N7O5S3
Molecular Weight703.82 g/mol
Exact Mass703.15
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide
SMILES[C-]#[N+]C1(N(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C3=CCN(S(=O)(=O)C(C)C)CC3)c3n[nH]c(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C30H31F2N7O5S3/c1-18(2)46(40,41)38-13-9-20(10-14-38)23-15-22(16-24-25(23)34-35-26(24)28-36-37-29(45-28)27(31)32)47(42,43)39(30(33-3)11-12-30)17-19-5-7-21(44-4)8-6-19/h5-9,15-16,18,27H,10-14,17H2,1-2,4H3,(H,34,35)
InChIKeyQJTGCIKDFPQEHM-UHFFFAOYSA-N
XLogP5.46
TPSA142.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide (CID 176620729) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide is [C-]#[N+]C1(N(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C3=CCN(S(=O)(=O)C(C)C)CC3)c3n[nH]c(-c4nnc(C(F)F)s4)c3c2)CC1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide?
The InChIKey is QJTGCIKDFPQEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O5S3/c1-18(2)46(40,41)38-13-9-20(10-14-38)23-15-22(16-24-25(23)34-35-26(24)28-36-37-29(45-28)27(31)32)47(42,43)39(30(33-3)11-12-30)17-19-5-7-21(44-4)8-6-19/h5-9,15-16,18,27H,10-14,17H2,1-2,4H3,(H,34,35).
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide has a molecular weight of 703.82 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-N-[(4-methoxyphenyl)methyl]-7-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2H-indazole-5-sulfonamide is sourced from PubChem (CID 176620729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).