tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane

C34H39F3N6O3 — CID 144572178

IUPACtert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1
InChIInChI=1S/C32H33F3N6O3.C2H6/c1-30(2,3)44-29(43)41-16-12-21(13-17-41)25-11-9-22(18-37-25)39-28-38-19-24(32(33,34)35)26(40-28)10-8-20-6-4-5-7-23(20)31(14-15-31)27(36)42;1-2/h4-7,9,11,18-19,21H,12-17H2,1-3H3,(H2,36,42)(H,38,39,40);1-2H3
InChIKeyGSEJTCSYBLBBEX-UHFFFAOYSA-N
MW636.72 g/mol
LogP6.69
Rot. Bonds5

About tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane (PubChem CID 144572178) has the molecular formula C34H39F3N6O3 and a molecular weight of 636.72 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane
PubChem CID144572178
Molecular FormulaC34H39F3N6O3
Molecular Weight636.72 g/mol
Exact Mass636.30
IUPAC Nametert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1
InChIInChI=1S/C32H33F3N6O3.C2H6/c1-30(2,3)44-29(43)41-16-12-21(13-17-41)25-11-9-22(18-37-25)39-28-38-19-24(32(33,34)35)26(40-28)10-8-20-6-4-5-7-23(20)31(14-15-31)27(36)42;1-2/h4-7,9,11,18-19,21H,12-17H2,1-3H3,(H2,36,42)(H,38,39,40);1-2H3
InChIKeyGSEJTCSYBLBBEX-UHFFFAOYSA-N
XLogP6.69
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane (CID 144572178) is tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4ccccc4C4(C(N)=O)CC4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane?
The InChIKey is GSEJTCSYBLBBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3.C2H6/c1-30(2,3)44-29(43)41-16-12-21(13-17-41)25-11-9-22(18-37-25)39-28-38-19-24(32(33,34)35)26(40-28)10-8-20-6-4-5-7-23(20)31(14-15-31)27(36)42;1-2/h4-7,9,11,18-19,21H,12-17H2,1-3H3,(H2,36,42)(H,38,39,40);1-2H3.
What are the key properties of tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane has a molecular weight of 636.72 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 144572178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).