tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide)

C67H70Cl3N19O11 — CID 157157592

IUPACtert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide)
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2nc(C(N)=O)c3ccccc32)[C@H](C(=O)Nc2cccc(Cl)n2)C1.NC(=O)c1nn(CC(=O)N2CCCC[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccccc12.NC(=O)c1nn(CC(=O)N2CCCC[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccccc12
InChIInChI=1S/C25H28ClN7O5.2C21H21ClN6O3/c1-25(2,3)38-24(37)31-11-12-32(17(13-31)23(36)29-19-10-6-9-18(26)28-19)20(34)14-33-16-8-5-4-7-15(16)21(30-33)22(27)35;2*22-16-9-5-10-17(24-16)25-21(31)15-8-3-4-11-27(15)18(29)12-28-14-7-2-1-6-13(14)19(26-28)20(23)30/h4-10,17H,11-14H2,1-3H3,(H2,27,35)(H,28,29,36);2*1-2,5-7,9-10,15H,3-4,8,11-12H2,(H2,23,30)(H,24,25,31)/t17-;2*15-/m000/s1
InChIKeyALZOZQKGOHRPQI-KCSFMBBRSA-N
MW1423.78 g/mol
LogP6.68
Rot. Bonds15

About tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide)

tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide) (PubChem CID 157157592) has the molecular formula C67H70Cl3N19O11 and a molecular weight of 1423.78 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide).

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide)
PubChem CID157157592
Molecular FormulaC67H70Cl3N19O11
Molecular Weight1423.78 g/mol
Exact Mass1421.46
IUPAC Nametert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide)
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2nc(C(N)=O)c3ccccc32)[C@H](C(=O)Nc2cccc(Cl)n2)C1.NC(=O)c1nn(CC(=O)N2CCCC[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccccc12.NC(=O)c1nn(CC(=O)N2CCCC[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccccc12
InChIInChI=1S/C25H28ClN7O5.2C21H21ClN6O3/c1-25(2,3)38-24(37)31-11-12-32(17(13-31)23(36)29-19-10-6-9-18(26)28-19)20(34)14-33-16-8-5-4-7-15(16)21(30-33)22(27)35;2*22-16-9-5-10-17(24-16)25-21(31)15-8-3-4-11-27(15)18(29)12-28-14-7-2-1-6-13(14)19(26-28)20(23)30/h4-10,17H,11-14H2,1-3H3,(H2,27,35)(H,28,29,36);2*1-2,5-7,9-10,15H,3-4,8,11-12H2,(H2,23,30)(H,24,25,31)/t17-;2*15-/m000/s1
InChIKeyALZOZQKGOHRPQI-KCSFMBBRSA-N
XLogP6.68
TPSA399.17 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001423.78
LogP ≤ 56.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide)?
The IUPAC name of tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide) (CID 157157592) is tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide).
What is the SMILES notation for tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide)?
The canonical SMILES for tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide) is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2nc(C(N)=O)c3ccccc32)[C@H](C(=O)Nc2cccc(Cl)n2)C1.NC(=O)c1nn(CC(=O)N2CCCC[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccccc12.NC(=O)c1nn(CC(=O)N2CCCC[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccccc12.
What is the InChIKey of tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide)?
The InChIKey is ALZOZQKGOHRPQI-KCSFMBBRSA-N. The full InChI is InChI=1S/C25H28ClN7O5.2C21H21ClN6O3/c1-25(2,3)38-24(37)31-11-12-32(17(13-31)23(36)29-19-10-6-9-18(26)28-19)20(34)14-33-16-8-5-4-7-15(16)21(30-33)22(27)35;2*22-16-9-5-10-17(24-16)25-21(31)15-8-3-4-11-27(15)18(29)12-28-14-7-2-1-6-13(14)19(26-28)20(23)30/h4-10,17H,11-14H2,1-3H3,(H2,27,35)(H,28,29,36);2*1-2,5-7,9-10,15H,3-4,8,11-12H2,(H2,23,30)(H,24,25,31)/t17-;2*15-/m000/s1.
What are the key properties of tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide)?
tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide) has a molecular weight of 1423.78 g/mol, XLogP of 6.68, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[(6-chloro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate;bis(1-[2-[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]-2-oxoethyl]indazole-3-carboxamide) is sourced from PubChem (CID 157157592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).