cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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

C46H48F2N16O6S2 — CID 134456305

IUPACcis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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
SMILESCc1nc2nc(NC(=O)[C@@H]3C[C@@H]3F)cc(Nc3ccc(-c4cnn(CC5[C@@H](F)[C@H]5C(=O)Nc5cc(Nc6ccc(-c7cnn(C)c7)cc6N(C)S(C)(=O)=O)c6[nH]c(C)nc6n5)c4)cc3N(C)S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C46H48F2N16O6S2/c1-22-51-41-33(15-37(57-43(41)53-22)59-45(65)28-14-30(28)47)55-32-11-9-25(13-36(32)63(5)72(7,69)70)27-18-50-64(20-27)21-29-39(40(29)48)46(66)60-38-16-34(42-44(58-38)54-23(2)52-42)56-31-10-8-24(26-17-49-61(3)19-26)12-35(31)62(4)71(6,67)68/h8-13,15-20,28-30,39-40H,14,21H2,1-7H3,(H3,51,53,55,57,59,65)(H3,52,54,56,58,60,66)/t28-,29?,30+,39+,40-/m1/s1
InChIKeyFSYPIZQLYCYCCI-SLNGXOQJSA-N
MW1023.13 g/mol
LogP5.91
Rot. Bonds16

About cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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

cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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 (PubChem CID 134456305) has the molecular formula C46H48F2N16O6S2 and a molecular weight of 1023.13 g/mol. Its IUPAC name is cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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.

Molecular Properties

Compound Namecis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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
PubChem CID134456305
Molecular FormulaC46H48F2N16O6S2
Molecular Weight1023.13 g/mol
Exact Mass1022.34
IUPAC Namecis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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
SMILESCc1nc2nc(NC(=O)[C@@H]3C[C@@H]3F)cc(Nc3ccc(-c4cnn(CC5[C@@H](F)[C@H]5C(=O)Nc5cc(Nc6ccc(-c7cnn(C)c7)cc6N(C)S(C)(=O)=O)c6[nH]c(C)nc6n5)c4)cc3N(C)S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C46H48F2N16O6S2/c1-22-51-41-33(15-37(57-43(41)53-22)59-45(65)28-14-30(28)47)55-32-11-9-25(13-36(32)63(5)72(7,69)70)27-18-50-64(20-27)21-29-39(40(29)48)46(66)60-38-16-34(42-44(58-38)54-23(2)52-42)56-31-10-8-24(26-17-49-61(3)19-26)12-35(31)62(4)71(6,67)68/h8-13,15-20,28-30,39-40H,14,21H2,1-7H3,(H3,51,53,55,57,59,65)(H3,52,54,56,58,60,66)/t28-,29?,30+,39+,40-/m1/s1
InChIKeyFSYPIZQLYCYCCI-SLNGXOQJSA-N
XLogP5.91
TPSA275.80 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001023.13
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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?
The IUPAC name of cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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 134456305) is cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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.
What is the SMILES notation for cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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?
The canonical SMILES for cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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 is Cc1nc2nc(NC(=O)[C@@H]3C[C@@H]3F)cc(Nc3ccc(-c4cnn(CC5[C@@H](F)[C@H]5C(=O)Nc5cc(Nc6ccc(-c7cnn(C)c7)cc6N(C)S(C)(=O)=O)c6[nH]c(C)nc6n5)c4)cc3N(C)S(C)(=O)=O)c2[nH]1.
What is the InChIKey of cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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?
The InChIKey is FSYPIZQLYCYCCI-SLNGXOQJSA-N. The full InChI is InChI=1S/C46H48F2N16O6S2/c1-22-51-41-33(15-37(57-43(41)53-22)59-45(65)28-14-30(28)47)55-32-11-9-25(13-36(32)63(5)72(7,69)70)27-18-50-64(20-27)21-29-39(40(29)48)46(66)60-38-16-34(42-44(58-38)54-23(2)52-42)56-31-10-8-24(26-17-49-61(3)19-26)12-35(31)62(4)71(6,67)68/h8-13,15-20,28-30,39-40H,14,21H2,1-7H3,(H3,51,53,55,57,59,65)(H3,52,54,56,58,60,66)/t28-,29?,30+,39+,40-/m1/s1.
What are the key properties of cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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?
cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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 has a molecular weight of 1023.13 g/mol, XLogP of 5.91, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-fluoro-3-[[4-[4-[[5-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-[methyl(methylsulfonyl)amino]phenyl]pyrazol-1-yl]methyl]-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 is sourced from PubChem (CID 134456305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).