cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

C22H22FN7O3S — CID 134455518

IUPACcis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCc1nc2nc(NC(=O)[C@@H]3C[C@@H]3F)cc(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C22H22FN7O3S/c1-11-25-20-16(8-19(28-21(20)26-11)29-22(31)13-7-14(13)23)27-15-5-4-12(6-18(15)34(3,32)33)17-9-30(2)10-24-17/h4-6,8-10,13-14H,7H2,1-3H3,(H3,25,26,27,28,29,31)/t13-,14+/m1/s1
InChIKeyQXXVPSJMOQYDNT-KGLIPLIRSA-N
MW483.53 g/mol
LogP3.11
Rot. Bonds6

About cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (PubChem CID 134455518) has the molecular formula C22H22FN7O3S and a molecular weight of 483.53 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
PubChem CID134455518
Molecular FormulaC22H22FN7O3S
Molecular Weight483.53 g/mol
Exact Mass483.15
IUPAC Namecis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
SMILESCc1nc2nc(NC(=O)[C@@H]3C[C@@H]3F)cc(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C22H22FN7O3S/c1-11-25-20-16(8-19(28-21(20)26-11)29-22(31)13-7-14(13)23)27-15-5-4-12(6-18(15)34(3,32)33)17-9-30(2)10-24-17/h4-6,8-10,13-14H,7H2,1-3H3,(H3,25,26,27,28,29,31)/t13-,14+/m1/s1
InChIKeyQXXVPSJMOQYDNT-KGLIPLIRSA-N
XLogP3.11
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide (CID 134455518) is cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is Cc1nc2nc(NC(=O)[C@@H]3C[C@@H]3F)cc(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)c2[nH]1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
The InChIKey is QXXVPSJMOQYDNT-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H22FN7O3S/c1-11-25-20-16(8-19(28-21(20)26-11)29-22(31)13-7-14(13)23)27-15-5-4-12(6-18(15)34(3,32)33)17-9-30(2)10-24-17/h4-6,8-10,13-14H,7H2,1-3H3,(H3,25,26,27,28,29,31)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134455518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).