(3R)-3-fluoro-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

C23H26F3N7O2 — CID 134133980

IUPAC(3R)-3-fluoro-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
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c(CO)[nH]c4ncc(F)cc34)ncc2F)C1)N1CC[C@@H](F)C1
InChIInChI=1S/C23H26F3N7O2/c24-12-4-5-33(10-12)23(35)30-15-3-1-2-14(7-15)29-21-17(26)9-28-22(32-21)19-16-6-13(25)8-27-20(16)31-18(19)11-34/h6,8-9,12,14-15,34H,1-5,7,10-11H2,(H,27,31)(H,30,35)(H,28,29,32)/t12-,14+,15-/m1/s1
InChIKeyLQBVOOKTLSYAOP-VHDGCEQUSA-N
MW489.50 g/mol
LogP3.27
Rot. Bonds5

About (3R)-3-fluoro-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

(3R)-3-fluoro-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 134133980) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is (3R)-3-fluoro-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 Name(3R)-3-fluoro-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 CID134133980
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name(3R)-3-fluoro-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
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c(CO)[nH]c4ncc(F)cc34)ncc2F)C1)N1CC[C@@H](F)C1
InChIInChI=1S/C23H26F3N7O2/c24-12-4-5-33(10-12)23(35)30-15-3-1-2-14(7-15)29-21-17(26)9-28-22(32-21)19-16-6-13(25)8-27-20(16)31-18(19)11-34/h6,8-9,12,14-15,34H,1-5,7,10-11H2,(H,27,31)(H,30,35)(H,28,29,32)/t12-,14+,15-/m1/s1
InChIKeyLQBVOOKTLSYAOP-VHDGCEQUSA-N
XLogP3.27
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R)-3-fluoro-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 (3R)-3-fluoro-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 (3R)-3-fluoro-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 134133980) is (3R)-3-fluoro-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 (3R)-3-fluoro-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 (3R)-3-fluoro-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)N1CC[C@@H](F)C1.
What is the InChIKey of (3R)-3-fluoro-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 LQBVOOKTLSYAOP-VHDGCEQUSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c24-12-4-5-33(10-12)23(35)30-15-3-1-2-14(7-15)29-21-17(26)9-28-22(32-21)19-16-6-13(25)8-27-20(16)31-18(19)11-34/h6,8-9,12,14-15,34H,1-5,7,10-11H2,(H,27,31)(H,30,35)(H,28,29,32)/t12-,14+,15-/m1/s1.
What are the key properties of (3R)-3-fluoro-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?
(3R)-3-fluoro-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 489.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoro-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 134133980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).