N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide

C20H17ClN4O4 — CID 89039683

IUPACN-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1cncc(Cl)c1)NC(=O)NC=O)C2
InChIInChI=1S/C20H17ClN4O4/c1-29-17-5-3-14-10-25(19(27)18(14)7-17)11-16(24-20(28)23-12-26)4-2-13-6-15(21)9-22-8-13/h3,5-9,12,16H,10-11H2,1H3,(H2,23,24,26,28)/t16-/m1/s1
InChIKeyBDYVUUUWMZMLNA-MRXNPFEDSA-N
MW412.83 g/mol
LogP1.58
Rot. Bonds5

About N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide

N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 89039683) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
PubChem CID89039683
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1cncc(Cl)c1)NC(=O)NC=O)C2
InChIInChI=1S/C20H17ClN4O4/c1-29-17-5-3-14-10-25(19(27)18(14)7-17)11-16(24-20(28)23-12-26)4-2-13-6-15(21)9-22-8-13/h3,5-9,12,16H,10-11H2,1H3,(H2,23,24,26,28)/t16-/m1/s1
InChIKeyBDYVUUUWMZMLNA-MRXNPFEDSA-N
XLogP1.58
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide (CID 89039683) is N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@@H](C#Cc1cncc(Cl)c1)NC(=O)NC=O)C2.
What is the InChIKey of N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
The InChIKey is BDYVUUUWMZMLNA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-29-17-5-3-14-10-25(19(27)18(14)7-17)11-16(24-20(28)23-12-26)4-2-13-6-15(21)9-22-8-13/h3,5-9,12,16H,10-11H2,1H3,(H2,23,24,26,28)/t16-/m1/s1.
What are the key properties of N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide?
N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 412.83 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 89039683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).