N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C23H26F2N8O2 — CID 137316409

IUPACN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c(/C=N/O)[nH]c4ncc(F)cc34)ncc2F)C1)N1CCCC1
InChIInChI=1S/C23H26F2N8O2/c24-13-8-16-19(18(12-28-35)31-20(16)26-10-13)22-27-11-17(25)21(32-22)29-14-4-3-5-15(9-14)30-23(34)33-6-1-2-7-33/h8,10-12,14-15,35H,1-7,9H2,(H,26,31)(H,30,34)(H,27,29,32)/b28-12+/t14-,15+/m0/s1
InChIKeyNLHRSGXDAVTZPQ-QWSUDGKYSA-N
MW484.51 g/mol
LogP3.63
Rot. Bonds5

About N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 137316409) has the molecular formula C23H26F2N8O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID137316409
Molecular FormulaC23H26F2N8O2
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c(/C=N/O)[nH]c4ncc(F)cc34)ncc2F)C1)N1CCCC1
InChIInChI=1S/C23H26F2N8O2/c24-13-8-16-19(18(12-28-35)31-20(16)26-10-13)22-27-11-17(25)21(32-22)29-14-4-3-5-15(9-14)30-23(34)33-6-1-2-7-33/h8,10-12,14-15,35H,1-7,9H2,(H,26,31)(H,30,34)(H,27,29,32)/b28-12+/t14-,15+/m0/s1
InChIKeyNLHRSGXDAVTZPQ-QWSUDGKYSA-N
XLogP3.63
TPSA131.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 137316409) is N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c(/C=N/O)[nH]c4ncc(F)cc34)ncc2F)C1)N1CCCC1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is NLHRSGXDAVTZPQ-QWSUDGKYSA-N. The full InChI is InChI=1S/C23H26F2N8O2/c24-13-8-16-19(18(12-28-35)31-20(16)26-10-13)22-27-11-17(25)21(32-22)29-14-4-3-5-15(9-14)30-23(34)33-6-1-2-7-33/h8,10-12,14-15,35H,1-7,9H2,(H,26,31)(H,30,34)(H,27,29,32)/b28-12+/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 484.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 137316409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).