methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate

C22H23ClF2N6O3 — CID 71141735

IUPACmethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
SMILESCCC(F)(F)CNC(=O)[C@H]1CCCN1c1cc(C(=O)OC)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C22H23ClF2N6O3/c1-3-22(24,25)11-28-20(32)16-5-4-6-31(16)17-8-15(21(33)34-2)29-19(30-17)14-10-27-18-13(14)7-12(23)9-26-18/h7-10,16H,3-6,11H2,1-2H3,(H,26,27)(H,28,32)/t16-/m1/s1
InChIKeyPSUXZFYHISWFMS-MRXNPFEDSA-N
MW492.91 g/mol
LogP3.59
Rot. Bonds7

About methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate

methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 71141735) has the molecular formula C22H23ClF2N6O3 and a molecular weight of 492.91 g/mol. Its IUPAC name is methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
PubChem CID71141735
Molecular FormulaC22H23ClF2N6O3
Molecular Weight492.91 g/mol
Exact Mass492.15
IUPAC Namemethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
SMILESCCC(F)(F)CNC(=O)[C@H]1CCCN1c1cc(C(=O)OC)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C22H23ClF2N6O3/c1-3-22(24,25)11-28-20(32)16-5-4-6-31(16)17-8-15(21(33)34-2)29-19(30-17)14-10-27-18-13(14)7-12(23)9-26-18/h7-10,16H,3-6,11H2,1-2H3,(H,26,27)(H,28,32)/t16-/m1/s1
InChIKeyPSUXZFYHISWFMS-MRXNPFEDSA-N
XLogP3.59
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.91
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate (CID 71141735) is methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate is CCC(F)(F)CNC(=O)[C@H]1CCCN1c1cc(C(=O)OC)nc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is PSUXZFYHISWFMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23ClF2N6O3/c1-3-22(24,25)11-28-20(32)16-5-4-6-31(16)17-8-15(21(33)34-2)29-19(30-17)14-10-27-18-13(14)7-12(23)9-26-18/h7-10,16H,3-6,11H2,1-2H3,(H,26,27)(H,28,32)/t16-/m1/s1.
What are the key properties of methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 492.91 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2-difluorobutylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 71141735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).