2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide

C31H29ClN6O4 — CID 134323514

IUPAC2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide
SMILESCOc1cn(C(Cc2ccn(C3CC3)n2)C(=O)Nc2ccc3nn(C)cc3c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C31H29ClN6O4/c1-18(39)24-8-4-20(32)13-25(24)26-15-30(40)37(17-29(26)42-3)28(14-22-10-11-38(34-22)23-6-7-23)31(41)33-21-5-9-27-19(12-21)16-36(2)35-27/h4-5,8-13,15-17,23,28H,6-7,14H2,1-3H3,(H,33,41)
InChIKeyMQTXYMDKSZDVMH-UHFFFAOYSA-N
MW585.06 g/mol
LogP5.22
Rot. Bonds9

About 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide

2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide (PubChem CID 134323514) has the molecular formula C31H29ClN6O4 and a molecular weight of 585.06 g/mol. Its IUPAC name is 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide
PubChem CID134323514
Molecular FormulaC31H29ClN6O4
Molecular Weight585.06 g/mol
Exact Mass584.19
IUPAC Name2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide
SMILESCOc1cn(C(Cc2ccn(C3CC3)n2)C(=O)Nc2ccc3nn(C)cc3c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C31H29ClN6O4/c1-18(39)24-8-4-20(32)13-25(24)26-15-30(40)37(17-29(26)42-3)28(14-22-10-11-38(34-22)23-6-7-23)31(41)33-21-5-9-27-19(12-21)16-36(2)35-27/h4-5,8-13,15-17,23,28H,6-7,14H2,1-3H3,(H,33,41)
InChIKeyMQTXYMDKSZDVMH-UHFFFAOYSA-N
XLogP5.22
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide?
The IUPAC name of 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide (CID 134323514) is 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide.
What is the SMILES notation for 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide?
The canonical SMILES for 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide is COc1cn(C(Cc2ccn(C3CC3)n2)C(=O)Nc2ccc3nn(C)cc3c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide?
The InChIKey is MQTXYMDKSZDVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O4/c1-18(39)24-8-4-20(32)13-25(24)26-15-30(40)37(17-29(26)42-3)28(14-22-10-11-38(34-22)23-6-7-23)31(41)33-21-5-9-27-19(12-21)16-36(2)35-27/h4-5,8-13,15-17,23,28H,6-7,14H2,1-3H3,(H,33,41).
What are the key properties of 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide?
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide has a molecular weight of 585.06 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)-N-(2-methylindazol-5-yl)propanamide is sourced from PubChem (CID 134323514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).