ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate

C19H20ClN7O4 — CID 155202033

IUPACethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c1[C@@H](C)OC
InChIInChI=1S/C19H20ClN7O4/c1-4-31-18(28)13-9-21-10-15(16(13)11(2)30-3)26-19(29)25-12-7-14(20)17(22-8-12)27-23-5-6-24-27/h5-11H,4H2,1-3H3,(H2,25,26,29)/t11-/m1/s1
InChIKeyQRUCCQYDPLBVPV-LLVKDONJSA-N
MW445.87 g/mol
LogP3.24
Rot. Bonds7

About ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate

ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate (PubChem CID 155202033) has the molecular formula C19H20ClN7O4 and a molecular weight of 445.87 g/mol. Its IUPAC name is ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate
PubChem CID155202033
Molecular FormulaC19H20ClN7O4
Molecular Weight445.87 g/mol
Exact Mass445.13
IUPAC Nameethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c1[C@@H](C)OC
InChIInChI=1S/C19H20ClN7O4/c1-4-31-18(28)13-9-21-10-15(16(13)11(2)30-3)26-19(29)25-12-7-14(20)17(22-8-12)27-23-5-6-24-27/h5-11H,4H2,1-3H3,(H2,25,26,29)/t11-/m1/s1
InChIKeyQRUCCQYDPLBVPV-LLVKDONJSA-N
XLogP3.24
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate (CID 155202033) is ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c1[C@@H](C)OC.
What is the InChIKey of ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate?
The InChIKey is QRUCCQYDPLBVPV-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20ClN7O4/c1-4-31-18(28)13-9-21-10-15(16(13)11(2)30-3)26-19(29)25-12-7-14(20)17(22-8-12)27-23-5-6-24-27/h5-11H,4H2,1-3H3,(H2,25,26,29)/t11-/m1/s1.
What are the key properties of ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate?
ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate has a molecular weight of 445.87 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate is sourced from PubChem (CID 155202033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).