(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C14H17F3N6O — CID 122432373

IUPAC(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CC[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C14H17F3N6O/c1-22(12-10-2-4-18-11(10)20-8-21-12)23-5-3-9(6-23)13(24)19-7-14(15,16)17/h2,4,8-9H,3,5-7H2,1H3,(H,19,24)(H,18,20,21)/t9-/m1/s1
InChIKeyOJAZQFYFIVPIPW-SECBINFHSA-N
MW342.33 g/mol
LogP1.31
Rot. Bonds4

About (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 122432373) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID122432373
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CC[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C14H17F3N6O/c1-22(12-10-2-4-18-11(10)20-8-21-12)23-5-3-9(6-23)13(24)19-7-14(15,16)17/h2,4,8-9H,3,5-7H2,1H3,(H,19,24)(H,18,20,21)/t9-/m1/s1
InChIKeyOJAZQFYFIVPIPW-SECBINFHSA-N
XLogP1.31
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 122432373) is (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CN(c1ncnc2[nH]ccc12)N1CC[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is OJAZQFYFIVPIPW-SECBINFHSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-22(12-10-2-4-18-11(10)20-8-21-12)23-5-3-9(6-23)13(24)19-7-14(15,16)17/h2,4,8-9H,3,5-7H2,1H3,(H,19,24)(H,18,20,21)/t9-/m1/s1.
What are the key properties of (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 342.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 122432373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).