5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide

C50H56N18O4 — CID 155020097

IUPAC5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3cc4c(cn3)[C@@H](NC(=O)c3noc(C(C)(C)C)n3)CCC(CC(C)(C)c3nc(C(=O)N[C@@H]5CCCCc6cc(-c7ccnc(Nc8cnn(C)c8)n7)ncc65)no3)C4)n2)cn1
InChIInChI=1S/C50H56N18O4/c1-49(2,3)45-63-41(65-71-45)43(69)60-36-13-12-28(18-30-20-40(54-25-34(30)36)38-15-17-52-48(62-38)58-32-23-56-68(7)27-32)21-50(4,5)46-64-42(66-72-46)44(70)59-35-11-9-8-10-29-19-39(53-24-33(29)35)37-14-16-51-47(61-37)57-31-22-55-67(6)26-31/h14-17,19-20,22-28,35-36H,8-13,18,21H2,1-7H3,(H,59,70)(H,60,69)(H,51,57,61)(H,52,58,62)/t28?,35-,36+/m1/s1
InChIKeyZPWVHEHNYNQFDI-TZBGHLKISA-N
MW973.12 g/mol
LogP7.40
Rot. Bonds13

About 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 155020097) has the molecular formula C50H56N18O4 and a molecular weight of 973.12 g/mol. Its IUPAC name is 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID155020097
Molecular FormulaC50H56N18O4
Molecular Weight973.12 g/mol
Exact Mass972.47
IUPAC Name5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3cc4c(cn3)[C@@H](NC(=O)c3noc(C(C)(C)C)n3)CCC(CC(C)(C)c3nc(C(=O)N[C@@H]5CCCCc6cc(-c7ccnc(Nc8cnn(C)c8)n7)ncc65)no3)C4)n2)cn1
InChIInChI=1S/C50H56N18O4/c1-49(2,3)45-63-41(65-71-45)43(69)60-36-13-12-28(18-30-20-40(54-25-34(30)36)38-15-17-52-48(62-38)58-32-23-56-68(7)27-32)21-50(4,5)46-64-42(66-72-46)44(70)59-35-11-9-8-10-29-19-39(53-24-33(29)35)37-14-16-51-47(61-37)57-31-22-55-67(6)26-31/h14-17,19-20,22-28,35-36H,8-13,18,21H2,1-7H3,(H,59,70)(H,60,69)(H,51,57,61)(H,52,58,62)/t28?,35-,36+/m1/s1
InChIKeyZPWVHEHNYNQFDI-TZBGHLKISA-N
XLogP7.40
TPSA273.08 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.12
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide (CID 155020097) is 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide is Cn1cc(Nc2nccc(-c3cc4c(cn3)[C@@H](NC(=O)c3noc(C(C)(C)C)n3)CCC(CC(C)(C)c3nc(C(=O)N[C@@H]5CCCCc6cc(-c7ccnc(Nc8cnn(C)c8)n7)ncc65)no3)C4)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is ZPWVHEHNYNQFDI-TZBGHLKISA-N. The full InChI is InChI=1S/C50H56N18O4/c1-49(2,3)45-63-41(65-71-45)43(69)60-36-13-12-28(18-30-20-40(54-25-34(30)36)38-15-17-52-48(62-38)58-32-23-56-68(7)27-32)21-50(4,5)46-64-42(66-72-46)44(70)59-35-11-9-8-10-29-19-39(53-24-33(29)35)37-14-16-51-47(61-37)57-31-22-55-67(6)26-31/h14-17,19-20,22-28,35-36H,8-13,18,21H2,1-7H3,(H,59,70)(H,60,69)(H,51,57,61)(H,52,58,62)/t28?,35-,36+/m1/s1.
What are the key properties of 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 973.12 g/mol, XLogP of 7.40, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(9S)-6-[2-methyl-2-[3-[[(9R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamoyl]-1,2,4-oxadiazol-5-yl]propyl]-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 155020097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).