N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide

C31H24FN5O5 — CID 88570036

IUPACN-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@H](C#Cc1ccc(-c3nc(-c4cccnc4)ccc3O)cc1)NC(=O)NC=O)C2
InChIInChI=1S/C31H24FN5O5/c1-42-26-13-9-22-16-37(30(40)27(22)28(26)32)17-23(35-31(41)34-18-38)10-6-19-4-7-20(8-5-19)29-25(39)12-11-24(36-29)21-3-2-14-33-15-21/h2-5,7-9,11-15,18,23,39H,16-17H2,1H3,(H2,34,35,38,41)/t23-/m1/s1
InChIKeyCUBQEVMGRINXQP-HSZRJFAPSA-N
MW565.56 g/mol
LogP3.50
Rot. Bonds7

About N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide

N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 88570036) has the molecular formula C31H24FN5O5 and a molecular weight of 565.56 g/mol. Its IUPAC name is N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide
PubChem CID88570036
Molecular FormulaC31H24FN5O5
Molecular Weight565.56 g/mol
Exact Mass565.18
IUPAC NameN-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@H](C#Cc1ccc(-c3nc(-c4cccnc4)ccc3O)cc1)NC(=O)NC=O)C2
InChIInChI=1S/C31H24FN5O5/c1-42-26-13-9-22-16-37(30(40)27(22)28(26)32)17-23(35-31(41)34-18-38)10-6-19-4-7-20(8-5-19)29-25(39)12-11-24(36-29)21-3-2-14-33-15-21/h2-5,7-9,11-15,18,23,39H,16-17H2,1H3,(H2,34,35,38,41)/t23-/m1/s1
InChIKeyCUBQEVMGRINXQP-HSZRJFAPSA-N
XLogP3.50
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide (CID 88570036) is N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide is COc1ccc2c(c1F)C(=O)N(C[C@@H](C#Cc1ccc(-c3nc(-c4cccnc4)ccc3O)cc1)NC(=O)NC=O)C2.
What is the InChIKey of N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide?
The InChIKey is CUBQEVMGRINXQP-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H24FN5O5/c1-42-26-13-9-22-16-37(30(40)27(22)28(26)32)17-23(35-31(41)34-18-38)10-6-19-4-7-20(8-5-19)29-25(39)12-11-24(36-29)21-3-2-14-33-15-21/h2-5,7-9,11-15,18,23,39H,16-17H2,1H3,(H2,34,35,38,41)/t23-/m1/s1.
What are the key properties of N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide?
N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 565.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 88570036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).