N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide

C27H34F2N8O4S2 — CID 170196444

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide
SMILESCCN(CC1CCN1C(=O)C(C)C)c1cc(S(=O)(=O)NC2(C#N)CC2)cc2c(-c3nnc(C(F)F)s3)n(CCOC)nc12
InChIInChI=1S/C27H34F2N8O4S2/c1-5-35(14-17-6-9-36(17)26(38)16(2)3)20-13-18(43(39,40)34-27(15-30)7-8-27)12-19-21(20)33-37(10-11-41-4)22(19)24-31-32-25(42-24)23(28)29/h12-13,16-17,23,34H,5-11,14H2,1-4H3
InChIKeyQDNZHFRESFWTAW-UHFFFAOYSA-N
MW636.75 g/mol
LogP3.56
Rot. Bonds13

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide (PubChem CID 170196444) has the molecular formula C27H34F2N8O4S2 and a molecular weight of 636.75 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide
PubChem CID170196444
Molecular FormulaC27H34F2N8O4S2
Molecular Weight636.75 g/mol
Exact Mass636.21
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide
SMILESCCN(CC1CCN1C(=O)C(C)C)c1cc(S(=O)(=O)NC2(C#N)CC2)cc2c(-c3nnc(C(F)F)s3)n(CCOC)nc12
InChIInChI=1S/C27H34F2N8O4S2/c1-5-35(14-17-6-9-36(17)26(38)16(2)3)20-13-18(43(39,40)34-27(15-30)7-8-27)12-19-21(20)33-37(10-11-41-4)22(19)24-31-32-25(42-24)23(28)29/h12-13,16-17,23,34H,5-11,14H2,1-4H3
InChIKeyQDNZHFRESFWTAW-UHFFFAOYSA-N
XLogP3.56
TPSA146.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide (CID 170196444) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide is CCN(CC1CCN1C(=O)C(C)C)c1cc(S(=O)(=O)NC2(C#N)CC2)cc2c(-c3nnc(C(F)F)s3)n(CCOC)nc12.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide?
The InChIKey is QDNZHFRESFWTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N8O4S2/c1-5-35(14-17-6-9-36(17)26(38)16(2)3)20-13-18(43(39,40)34-27(15-30)7-8-27)12-19-21(20)33-37(10-11-41-4)22(19)24-31-32-25(42-24)23(28)29/h12-13,16-17,23,34H,5-11,14H2,1-4H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide has a molecular weight of 636.75 g/mol, XLogP of 3.56, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-2-(2-methoxyethyl)indazole-5-sulfonamide is sourced from PubChem (CID 170196444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).