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

C24H21ClF2N6O3 — CID 166772343

IUPAC(2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNc1ncnc2c1c(-c1ccoc1)cn2CC(=O)N1C[C@H](F)C[C@@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C24H21ClF2N6O3/c25-17-3-1-2-13(21(17)27)7-29-24(35)18-6-15(26)8-33(18)19(34)10-32-9-16(14-4-5-36-11-14)20-22(28)30-12-31-23(20)32/h1-5,9,11-12,15,18H,6-8,10H2,(H,29,35)(H2,28,30,31)/t15-,18-/m1/s1
InChIKeySEEMONCZIRCWHA-CRAIPNDOSA-N
MW514.92 g/mol
LogP3.32
Rot. Bonds6

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

(2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 166772343) has the molecular formula C24H21ClF2N6O3 and a molecular weight of 514.92 g/mol. Its IUPAC name is (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID166772343
Molecular FormulaC24H21ClF2N6O3
Molecular Weight514.92 g/mol
Exact Mass514.13
IUPAC Name(2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESNc1ncnc2c1c(-c1ccoc1)cn2CC(=O)N1C[C@H](F)C[C@@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C24H21ClF2N6O3/c25-17-3-1-2-13(21(17)27)7-29-24(35)18-6-15(26)8-33(18)19(34)10-32-9-16(14-4-5-36-11-14)20-22(28)30-12-31-23(20)32/h1-5,9,11-12,15,18H,6-8,10H2,(H,29,35)(H2,28,30,31)/t15-,18-/m1/s1
InChIKeySEEMONCZIRCWHA-CRAIPNDOSA-N
XLogP3.32
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.92
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl 4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;hydrochloride
CID 166518181
tert-butyl N-[[3-[4-amino-7-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]carbamate
CID 166517845
(2R,4R)-1-[2-(6-aminopurin-9-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 166772431
(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118330253
[3-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 118322280
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
tert-butyl N-[5-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]carbamate
CID 166558855
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[6-(2-methylsulfinylacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 123763090
(2S,4R)-1-[2-[3-acetyl-6-[[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methylsulfonylamino]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118335795

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 166772343) is (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is Nc1ncnc2c1c(-c1ccoc1)cn2CC(=O)N1C[C@H](F)C[C@@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SEEMONCZIRCWHA-CRAIPNDOSA-N. The full InChI is InChI=1S/C24H21ClF2N6O3/c25-17-3-1-2-13(21(17)27)7-29-24(35)18-6-15(26)8-33(18)19(34)10-32-9-16(14-4-5-36-11-14)20-22(28)30-12-31-23(20)32/h1-5,9,11-12,15,18H,6-8,10H2,(H,29,35)(H2,28,30,31)/t15-,18-/m1/s1.
What are the key properties of (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 514.92 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 166772343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).