(2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C26H23ClF2N6O2 — CID 166517829

IUPAC(2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNc1ncnc2c1c(-c1ccccc1)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C26H23ClF2N6O2/c27-19-8-4-7-16(23(19)29)10-31-26(37)20-9-17(28)11-35(20)21(36)13-34-12-18(15-5-2-1-3-6-15)22-24(30)32-14-33-25(22)34/h1-8,12,14,17,20H,9-11,13H2,(H,31,37)(H2,30,32,33)/t17-,20+/m1/s1
InChIKeyZEKRFANJZDZAKK-XLIONFOSSA-N
MW524.96 g/mol
LogP3.73
Rot. Bonds6

About (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 166517829) has the molecular formula C26H23ClF2N6O2 and a molecular weight of 524.96 g/mol. Its IUPAC name is (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID166517829
Molecular FormulaC26H23ClF2N6O2
Molecular Weight524.96 g/mol
Exact Mass524.15
IUPAC Name(2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNc1ncnc2c1c(-c1ccccc1)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C26H23ClF2N6O2/c27-19-8-4-7-16(23(19)29)10-31-26(37)20-9-17(28)11-35(20)21(36)13-34-12-18(15-5-2-1-3-6-15)22-24(30)32-14-33-25(22)34/h1-8,12,14,17,20H,9-11,13H2,(H,31,37)(H2,30,32,33)/t17-,20+/m1/s1
InChIKeyZEKRFANJZDZAKK-XLIONFOSSA-N
XLogP3.73
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.96
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 166517829) is (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is Nc1ncnc2c1c(-c1ccccc1)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZEKRFANJZDZAKK-XLIONFOSSA-N. The full InChI is InChI=1S/C26H23ClF2N6O2/c27-19-8-4-7-16(23(19)29)10-31-26(37)20-9-17(28)11-35(20)21(36)13-34-12-18(15-5-2-1-3-6-15)22-24(30)32-14-33-25(22)34/h1-8,12,14,17,20H,9-11,13H2,(H,31,37)(H2,30,32,33)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 524.96 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 166517829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).