4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

C23H21ClF3N5O5 — CID 172562633

IUPAC4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1nccc(Nc2c(N[C@@H](c3nc(Cl)ccc3F)[C@@]3(C)CC(F)(F)CO3)c(=O)c2=O)c1O
InChIInChI=1S/C23H21ClF3N5O5/c1-22(8-23(26,27)9-37-22)20(13-10(25)4-5-12(24)30-13)31-15-14(18(34)19(15)35)29-11-6-7-28-16(17(11)33)21(36)32(2)3/h4-7,20,31,33H,8-9H2,1-3H3,(H,28,29)/t20-,22+/m0/s1
InChIKeySNLMYBBFFKKJOO-RBBKRZOGSA-N
MW539.90 g/mol
LogP2.98
Rot. Bonds7

About 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (PubChem CID 172562633) has the molecular formula C23H21ClF3N5O5 and a molecular weight of 539.90 g/mol. Its IUPAC name is 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
PubChem CID172562633
Molecular FormulaC23H21ClF3N5O5
Molecular Weight539.90 g/mol
Exact Mass539.12
IUPAC Name4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1nccc(Nc2c(N[C@@H](c3nc(Cl)ccc3F)[C@@]3(C)CC(F)(F)CO3)c(=O)c2=O)c1O
InChIInChI=1S/C23H21ClF3N5O5/c1-22(8-23(26,27)9-37-22)20(13-10(25)4-5-12(24)30-13)31-15-14(18(34)19(15)35)29-11-6-7-28-16(17(11)33)21(36)32(2)3/h4-7,20,31,33H,8-9H2,1-3H3,(H,28,29)/t20-,22+/m0/s1
InChIKeySNLMYBBFFKKJOO-RBBKRZOGSA-N
XLogP2.98
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.90
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide (CID 172562633) is 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1nccc(Nc2c(N[C@@H](c3nc(Cl)ccc3F)[C@@]3(C)CC(F)(F)CO3)c(=O)c2=O)c1O.
What is the InChIKey of 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is SNLMYBBFFKKJOO-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H21ClF3N5O5/c1-22(8-23(26,27)9-37-22)20(13-10(25)4-5-12(24)30-13)31-15-14(18(34)19(15)35)29-11-6-7-28-16(17(11)33)21(36)32(2)3/h4-7,20,31,33H,8-9H2,1-3H3,(H,28,29)/t20-,22+/m0/s1.
What are the key properties of 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide?
4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 539.90 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(S)-(6-chloro-3-fluoro-2-pyridinyl)-[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 172562633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).