N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C21H13F6N5O — CID 71502627

IUPACN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1c[nH]c2ncncc12
InChIInChI=1S/C21H13F6N5O/c22-20(23,24)12-5-3-11(4-6-12)16(17-15(21(25,26)27)2-1-7-29-17)32-19(33)14-9-30-18-13(14)8-28-10-31-18/h1-10,16H,(H,32,33)(H,28,30,31)/t16-/m0/s1
InChIKeyAXIJOYKUXYXQCV-INIZCTEOSA-N
MW465.36 g/mol
LogP4.91
Rot. Bonds4

About N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 71502627) has the molecular formula C21H13F6N5O and a molecular weight of 465.36 g/mol. Its IUPAC name is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID71502627
Molecular FormulaC21H13F6N5O
Molecular Weight465.36 g/mol
Exact Mass465.10
IUPAC NameN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1c[nH]c2ncncc12
InChIInChI=1S/C21H13F6N5O/c22-20(23,24)12-5-3-11(4-6-12)16(17-15(21(25,26)27)2-1-7-29-17)32-19(33)14-9-30-18-13(14)8-28-10-31-18/h1-10,16H,(H,32,33)(H,28,30,31)/t16-/m0/s1
InChIKeyAXIJOYKUXYXQCV-INIZCTEOSA-N
XLogP4.91
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 71502627) is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1c[nH]c2ncncc12.
What is the InChIKey of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is AXIJOYKUXYXQCV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H13F6N5O/c22-20(23,24)12-5-3-11(4-6-12)16(17-15(21(25,26)27)2-1-7-29-17)32-19(33)14-9-30-18-13(14)8-28-10-31-18/h1-10,16H,(H,32,33)(H,28,30,31)/t16-/m0/s1.
What are the key properties of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 465.36 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 71502627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).