4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C28H24F3N7O2 — CID 90115039

IUPAC4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESN#CC1(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(OC(F)(F)F)cc6)CC5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C28H24F3N7O2/c29-28(30,31)40-21-7-5-20(6-8-21)35-26(39)38-13-11-37(12-14-38)25-22-15-23(36-24(22)33-17-34-25)18-1-3-19(4-2-18)27(16-32)9-10-27/h1-8,15,17H,9-14H2,(H,35,39)(H,33,34,36)
InChIKeyBMRQUTVFHFEMRE-UHFFFAOYSA-N
MW547.54 g/mol
LogP5.43
Rot. Bonds5

About 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 90115039) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID90115039
Molecular FormulaC28H24F3N7O2
Molecular Weight547.54 g/mol
Exact Mass547.19
IUPAC Name4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESN#CC1(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(OC(F)(F)F)cc6)CC5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C28H24F3N7O2/c29-28(30,31)40-21-7-5-20(6-8-21)35-26(39)38-13-11-37(12-14-38)25-22-15-23(36-24(22)33-17-34-25)18-1-3-19(4-2-18)27(16-32)9-10-27/h1-8,15,17H,9-14H2,(H,35,39)(H,33,34,36)
InChIKeyBMRQUTVFHFEMRE-UHFFFAOYSA-N
XLogP5.43
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 90115039) is 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is N#CC1(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(OC(F)(F)F)cc6)CC5)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is BMRQUTVFHFEMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c29-28(30,31)40-21-7-5-20(6-8-21)35-26(39)38-13-11-37(12-14-38)25-22-15-23(36-24(22)33-17-34-25)18-1-3-19(4-2-18)27(16-32)9-10-27/h1-8,15,17H,9-14H2,(H,35,39)(H,33,34,36).
What are the key properties of 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 547.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90115039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).