About N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide
N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide (PubChem CID 169144477) has the molecular formula C23H25ClFN5O4S
and a molecular weight of 522.00 g/mol. Its IUPAC name is N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide |
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| PubChem CID | 169144477 |
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| Molecular Formula | C23H25ClFN5O4S |
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| Molecular Weight | 522.00 g/mol |
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| Exact Mass | 521.13 |
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| IUPAC Name | N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide |
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| SMILES | CN1CC[C@H](Oc2cnc(-c3cc(C(=O)Nc4cc(Cl)cc(NS(C)(=O)=O)c4)cn3C)c(F)c2)C1 |
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| InChI | InChI=1S/C23H25ClFN5O4S/c1-29-5-4-18(13-29)34-19-10-20(25)22(26-11-19)21-6-14(12-30(21)2)23(31)27-16-7-15(24)8-17(9-16)28-35(3,32)33/h6-12,18,28H,4-5,13H2,1-3H3,(H,27,31)/t18-/m0/s1 |
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| InChIKey | CGMZWTIRGRVJPA-SFHVURJKSA-N |
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| XLogP | 3.59 |
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| TPSA | 105.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.00 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide (CID 169144477) is N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide is CN1CC[C@H](Oc2cnc(-c3cc(C(=O)Nc4cc(Cl)cc(NS(C)(=O)=O)c4)cn3C)c(F)c2)C1.
What is the InChIKey of N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide?
The InChIKey is CGMZWTIRGRVJPA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25ClFN5O4S/c1-29-5-4-18(13-29)34-19-10-20(25)22(26-11-19)21-6-14(12-30(21)2)23(31)27-16-7-15(24)8-17(9-16)28-35(3,32)33/h6-12,18,28H,4-5,13H2,1-3H3,(H,27,31)/t18-/m0/s1.
What are the key properties of N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide?
N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 522.00 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 169144477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).