(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide

C28H39F2N9O4S2 — CID 178118093

IUPAC(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)ncc23)C[C@H](C)N1C(=O)N(C)CCN1CCOCC1
InChIInChI=1S/C28H39F2N9O4S2/c1-18-15-37(16-19(2)39(18)27(40)35(4)7-8-36-9-11-43-12-10-36)21-13-20(45(41,42)34-28(3)5-6-28)17-38-22(21)14-31-24(38)26-33-32-25(44-26)23(29)30/h13-14,17-19,23,34H,5-12,15-16H2,1-4H3/t18-,19-/m0/s1
InChIKeyYGJGRTMPDPBVHP-OALUTQOASA-N
MW667.81 g/mol
LogP2.90
Rot. Bonds9

About (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide

(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide (PubChem CID 178118093) has the molecular formula C28H39F2N9O4S2 and a molecular weight of 667.81 g/mol. Its IUPAC name is (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
PubChem CID178118093
Molecular FormulaC28H39F2N9O4S2
Molecular Weight667.81 g/mol
Exact Mass667.25
IUPAC Name(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)ncc23)C[C@H](C)N1C(=O)N(C)CCN1CCOCC1
InChIInChI=1S/C28H39F2N9O4S2/c1-18-15-37(16-19(2)39(18)27(40)35(4)7-8-36-9-11-43-12-10-36)21-13-20(45(41,42)34-28(3)5-6-28)17-38-22(21)14-31-24(38)26-33-32-25(44-26)23(29)30/h13-14,17-19,23,34H,5-12,15-16H2,1-4H3/t18-,19-/m0/s1
InChIKeyYGJGRTMPDPBVHP-OALUTQOASA-N
XLogP2.90
TPSA128.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide?
The IUPAC name of (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide (CID 178118093) is (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide is C[C@H]1CN(c2cc(S(=O)(=O)NC3(C)CC3)cn3c(-c4nnc(C(F)F)s4)ncc23)C[C@H](C)N1C(=O)N(C)CCN1CCOCC1.
What is the InChIKey of (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide?
The InChIKey is YGJGRTMPDPBVHP-OALUTQOASA-N. The full InChI is InChI=1S/C28H39F2N9O4S2/c1-18-15-37(16-19(2)39(18)27(40)35(4)7-8-36-9-11-43-12-10-36)21-13-20(45(41,42)34-28(3)5-6-28)17-38-22(21)14-31-24(38)26-33-32-25(44-26)23(29)30/h13-14,17-19,23,34H,5-12,15-16H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide?
(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide has a molecular weight of 667.81 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 178118093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).