4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

C24H26F2N4O5 — CID 172562644

IUPAC4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1nccc(Nc2c(N[C@H](C#CC3CCC3)[C@]3(C)CC(F)(F)CO3)c(=O)c2=O)c1O
InChIInChI=1S/C24H26F2N4O5/c1-23(11-24(25,26)12-35-23)15(8-7-13-5-4-6-13)29-17-16(20(32)21(17)33)28-14-9-10-27-18(19(14)31)22(34)30(2)3/h9-10,13,15,29,31H,4-6,11-12H2,1-3H3,(H,27,28)/t15-,23+/m1/s1
InChIKeyNTDULEVAJFMKIK-CMJOXMDJSA-N
MW488.49 g/mol
LogP2.23
Rot. Bonds6

About 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (PubChem CID 172562644) has the molecular formula C24H26F2N4O5 and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
PubChem CID172562644
Molecular FormulaC24H26F2N4O5
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1nccc(Nc2c(N[C@H](C#CC3CCC3)[C@]3(C)CC(F)(F)CO3)c(=O)c2=O)c1O
InChIInChI=1S/C24H26F2N4O5/c1-23(11-24(25,26)12-35-23)15(8-7-13-5-4-6-13)29-17-16(20(32)21(17)33)28-14-9-10-27-18(19(14)31)22(34)30(2)3/h9-10,13,15,29,31H,4-6,11-12H2,1-3H3,(H,27,28)/t15-,23+/m1/s1
InChIKeyNTDULEVAJFMKIK-CMJOXMDJSA-N
XLogP2.23
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (CID 172562644) is 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1nccc(Nc2c(N[C@H](C#CC3CCC3)[C@]3(C)CC(F)(F)CO3)c(=O)c2=O)c1O.
What is the InChIKey of 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is NTDULEVAJFMKIK-CMJOXMDJSA-N. The full InChI is InChI=1S/C24H26F2N4O5/c1-23(11-24(25,26)12-35-23)15(8-7-13-5-4-6-13)29-17-16(20(32)21(17)33)28-14-9-10-27-18(19(14)31)22(34)30(2)3/h9-10,13,15,29,31H,4-6,11-12H2,1-3H3,(H,27,28)/t15-,23+/m1/s1.
What are the key properties of 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 488.49 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(1R)-3-cyclobutyl-1-[(2S)-4,4-difluoro-2-methyloxolan-2-yl]prop-2-ynyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 172562644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).