tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C29H31ClF4N6O5 — CID 67035737

IUPACtert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3cncc(NCc4ccccc4F)n3)c(Cl)cn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30ClFN6O3.C2HF3O2/c1-27(2,3)38-26(37)35-10-6-8-18(16-35)25(36)34-23-11-19(20(28)13-32-23)22-14-30-15-24(33-22)31-12-17-7-4-5-9-21(17)29;3-2(4,5)1(6)7/h4-5,7,9,11,13-15,18H,6,8,10,12,16H2,1-3H3,(H,31,33)(H,32,34,36);(H,6,7)/t18-;/m1./s1
InChIKeyHEEGPQRUQFYIQR-GMUIIQOCSA-N
MW655.05 g/mol
LogP6.16
Rot. Bonds6

About tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67035737) has the molecular formula C29H31ClF4N6O5 and a molecular weight of 655.05 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID67035737
Molecular FormulaC29H31ClF4N6O5
Molecular Weight655.05 g/mol
Exact Mass654.20
IUPAC Nametert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3cncc(NCc4ccccc4F)n3)c(Cl)cn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30ClFN6O3.C2HF3O2/c1-27(2,3)38-26(37)35-10-6-8-18(16-35)25(36)34-23-11-19(20(28)13-32-23)22-14-30-15-24(33-22)31-12-17-7-4-5-9-21(17)29;3-2(4,5)1(6)7/h4-5,7,9,11,13-15,18H,6,8,10,12,16H2,1-3H3,(H,31,33)(H,32,34,36);(H,6,7)/t18-;/m1./s1
InChIKeyHEEGPQRUQFYIQR-GMUIIQOCSA-N
XLogP6.16
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.05
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 67035737) is tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3cncc(NCc4ccccc4F)n3)c(Cl)cn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is HEEGPQRUQFYIQR-GMUIIQOCSA-N. The full InChI is InChI=1S/C27H30ClFN6O3.C2HF3O2/c1-27(2,3)38-26(37)35-10-6-8-18(16-35)25(36)34-23-11-19(20(28)13-32-23)22-14-30-15-24(33-22)31-12-17-7-4-5-9-21(17)29;3-2(4,5)1(6)7/h4-5,7,9,11,13-15,18H,6,8,10,12,16H2,1-3H3,(H,31,33)(H,32,34,36);(H,6,7)/t18-;/m1./s1.
What are the key properties of tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 655.05 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-chloro-4-[6-[(2-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67035737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).