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

C23H27F2N7O2 — CID 119081679

IUPACN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-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(CO)[nH]c4ncc(F)cc34)ncc2F)C1)N1CCCC1
InChIInChI=1S/C23H27F2N7O2/c24-13-8-16-19(18(12-33)30-20(16)26-10-13)22-27-11-17(25)21(31-22)28-14-4-3-5-15(9-14)29-23(34)32-6-1-2-7-32/h8,10-11,14-15,33H,1-7,9,12H2,(H,26,30)(H,29,34)(H,27,28,31)/t14-,15+/m0/s1
InChIKeyGNSZLKHAOIWBEM-LSDHHAIUSA-N
MW471.51 g/mol
LogP3.32
Rot. Bonds5

About N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 119081679) has the molecular formula C23H27F2N7O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID119081679
Molecular FormulaC23H27F2N7O2
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-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(CO)[nH]c4ncc(F)cc34)ncc2F)C1)N1CCCC1
InChIInChI=1S/C23H27F2N7O2/c24-13-8-16-19(18(12-33)30-20(16)26-10-13)22-27-11-17(25)21(31-22)28-14-4-3-5-15(9-14)29-23(34)32-6-1-2-7-32/h8,10-11,14-15,33H,1-7,9,12H2,(H,26,30)(H,29,34)(H,27,28,31)/t14-,15+/m0/s1
InChIKeyGNSZLKHAOIWBEM-LSDHHAIUSA-N
XLogP3.32
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 119081679) is N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)[nH]c4ncc(F)cc34)ncc2F)C1)N1CCCC1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is GNSZLKHAOIWBEM-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H27F2N7O2/c24-13-8-16-19(18(12-33)30-20(16)26-10-13)22-27-11-17(25)21(31-22)28-14-4-3-5-15(9-14)29-23(34)32-6-1-2-7-32/h8,10-11,14-15,33H,1-7,9,12H2,(H,26,30)(H,29,34)(H,27,28,31)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-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-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 119081679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).