(2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide

C27H28IN5O3 — CID 163868814

IUPAC(2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
SMILESCCc1nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)nc2)c2cccc(I)c12
InChIInChI=1S/C27H28IN5O3/c1-4-21-26-20(28)11-8-12-23(26)33(31-21)17-24(34)30-22(15-18-9-6-5-7-10-18)27(35)32(2)19-13-14-25(36-3)29-16-19/h5-14,16,22H,4,15,17H2,1-3H3,(H,30,34)/t22-/m0/s1
InChIKeyPIZRPXQDQYRJCT-QFIPXVFZSA-N
MW597.46 g/mol
LogP4.00
Rot. Bonds9

About (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide

(2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide (PubChem CID 163868814) has the molecular formula C27H28IN5O3 and a molecular weight of 597.46 g/mol. Its IUPAC name is (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
PubChem CID163868814
Molecular FormulaC27H28IN5O3
Molecular Weight597.46 g/mol
Exact Mass597.12
IUPAC Name(2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide
SMILESCCc1nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)nc2)c2cccc(I)c12
InChIInChI=1S/C27H28IN5O3/c1-4-21-26-20(28)11-8-12-23(26)33(31-21)17-24(34)30-22(15-18-9-6-5-7-10-18)27(35)32(2)19-13-14-25(36-3)29-16-19/h5-14,16,22H,4,15,17H2,1-3H3,(H,30,34)/t22-/m0/s1
InChIKeyPIZRPXQDQYRJCT-QFIPXVFZSA-N
XLogP4.00
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide (CID 163868814) is (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide is CCc1nn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)nc2)c2cccc(I)c12.
What is the InChIKey of (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
The InChIKey is PIZRPXQDQYRJCT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28IN5O3/c1-4-21-26-20(28)11-8-12-23(26)33(31-21)17-24(34)30-22(15-18-9-6-5-7-10-18)27(35)32(2)19-13-14-25(36-3)29-16-19/h5-14,16,22H,4,15,17H2,1-3H3,(H,30,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide has a molecular weight of 597.46 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-ethyl-4-iodoindazol-1-yl)acetyl]amino]-N-(6-methoxy-3-pyridinyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 163868814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).