cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane

C25H31FIN8O2PS — CID 142334593

IUPACcis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane
SMILESCC.Cc1nc2c(Nc3ccc(-c4cnn(C)c4)cc3N(C)S(C)=O)cc(NC(=O)[C@@H]3C[C@@H]3F)nc2n1PI
InChIInChI=1S/C23H25FIN8O2PS.C2H6/c1-12-27-21-18(9-20(29-22(21)33(12)36-25)30-23(34)15-8-16(15)24)28-17-6-5-13(14-10-26-31(2)11-14)7-19(17)32(3)37(4)35;1-2/h5-7,9-11,15-16,36H,8H2,1-4H3,(H2,28,29,30,34);1-2H3/t15-,16+,37?;/m1./s1
InChIKeyFACQGBNKVMBVKC-WYVHBSEESA-N
MW684.52 g/mol
LogP5.73
Rot. Bonds8

About cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane

cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane (PubChem CID 142334593) has the molecular formula C25H31FIN8O2PS and a molecular weight of 684.52 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane
PubChem CID142334593
Molecular FormulaC25H31FIN8O2PS
Molecular Weight684.52 g/mol
Exact Mass684.11
IUPAC Namecis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane
SMILESCC.Cc1nc2c(Nc3ccc(-c4cnn(C)c4)cc3N(C)S(C)=O)cc(NC(=O)[C@@H]3C[C@@H]3F)nc2n1PI
InChIInChI=1S/C23H25FIN8O2PS.C2H6/c1-12-27-21-18(9-20(29-22(21)33(12)36-25)30-23(34)15-8-16(15)24)28-17-6-5-13(14-10-26-31(2)11-14)7-19(17)32(3)37(4)35;1-2/h5-7,9-11,15-16,36H,8H2,1-4H3,(H2,28,29,30,34);1-2H3/t15-,16+,37?;/m1./s1
InChIKeyFACQGBNKVMBVKC-WYVHBSEESA-N
XLogP5.73
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.52
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane
CID 142334862
2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134456591
trans-(1R,2S)-2-fluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134456137
2,2-difluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134512843
N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456255
N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 142334747
cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134512815
N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134512714
1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine
CID 142334386
2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane
CID 142335136
(1R)-2-fluoro-N-[7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134456735
(1R)-2,2-difluoro-N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134495680

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane (CID 142334593) is cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane is CC.Cc1nc2c(Nc3ccc(-c4cnn(C)c4)cc3N(C)S(C)=O)cc(NC(=O)[C@@H]3C[C@@H]3F)nc2n1PI.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane?
The InChIKey is FACQGBNKVMBVKC-WYVHBSEESA-N. The full InChI is InChI=1S/C23H25FIN8O2PS.C2H6/c1-12-27-21-18(9-20(29-22(21)33(12)36-25)30-23(34)15-8-16(15)24)28-17-6-5-13(14-10-26-31(2)11-14)7-19(17)32(3)37(4)35;1-2/h5-7,9-11,15-16,36H,8H2,1-4H3,(H2,28,29,30,34);1-2H3/t15-,16+,37?;/m1./s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane?
cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane has a molecular weight of 684.52 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane is sourced from PubChem (CID 142334593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).