2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

C28H30F3N5O — CID 174979062

IUPAC2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
SMILESCCC[C@H](Oc1ncc2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1
InChIInChI=1S/C28H30F3N5O/c1-2-5-24(22-10-12-32-13-11-22)37-27-33-17-23-16-25(28(29,30)31)36(26(23)34-27)19-21-8-6-20(7-9-21)18-35-14-3-4-15-35/h6-13,16-17,24H,2-5,14-15,18-19H2,1H3/t24-/m0/s1
InChIKeyHITBJQUVSXOHPV-DEOSSOPVSA-N
MW509.58 g/mol
LogP6.41
Rot. Bonds9

About 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 174979062) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
PubChem CID174979062
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
SMILESCCC[C@H](Oc1ncc2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1
InChIInChI=1S/C28H30F3N5O/c1-2-5-24(22-10-12-32-13-11-22)37-27-33-17-23-16-25(28(29,30)31)36(26(23)34-27)19-21-8-6-20(7-9-21)18-35-14-3-4-15-35/h6-13,16-17,24H,2-5,14-15,18-19H2,1H3/t24-/m0/s1
InChIKeyHITBJQUVSXOHPV-DEOSSOPVSA-N
XLogP6.41
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (CID 174979062) is 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is CCC[C@H](Oc1ncc2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1.
What is the InChIKey of 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is HITBJQUVSXOHPV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-2-5-24(22-10-12-32-13-11-22)37-27-33-17-23-16-25(28(29,30)31)36(26(23)34-27)19-21-8-6-20(7-9-21)18-35-14-3-4-15-35/h6-13,16-17,24H,2-5,14-15,18-19H2,1H3/t24-/m0/s1.
What are the key properties of 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 509.58 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 174979062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).