tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate

C25H33F2N7O3 — CID 177317916

IUPACtert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Nc3cnc(C4CC4)cn3)nc(N3CC(O)C(F)(F)C3)c2)CC1
InChIInChI=1S/C25H33F2N7O3/c1-24(2,3)37-23(36)33-8-6-32(7-9-33)17-10-20(30-21-13-28-18(12-29-21)16-4-5-16)31-22(11-17)34-14-19(35)25(26,27)15-34/h10-13,16,19,35H,4-9,14-15H2,1-3H3,(H,29,30,31)
InChIKeyKOQQWGQIWJVBTC-UHFFFAOYSA-N
MW517.58 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 177317916) has the molecular formula C25H33F2N7O3 and a molecular weight of 517.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate
PubChem CID177317916
Molecular FormulaC25H33F2N7O3
Molecular Weight517.58 g/mol
Exact Mass517.26
IUPAC Nametert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Nc3cnc(C4CC4)cn3)nc(N3CC(O)C(F)(F)C3)c2)CC1
InChIInChI=1S/C25H33F2N7O3/c1-24(2,3)37-23(36)33-8-6-32(7-9-33)17-10-20(30-21-13-28-18(12-29-21)16-4-5-16)31-22(11-17)34-14-19(35)25(26,27)15-34/h10-13,16,19,35H,4-9,14-15H2,1-3H3,(H,29,30,31)
InChIKeyKOQQWGQIWJVBTC-UHFFFAOYSA-N
XLogP3.37
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165002851
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 141427262
tert-butyl 4-[5-[(3-acetyl-1-cyclopentyl-4-methyl-2-oxo-1,6-naphthyridin-7-yl)amino]pyrazin-2-yl]piperidine-1-carboxylate
CID 142374678
tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 11695402
tert-butyl 4-(2-amino-5-cyclopropyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 165132372
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167154891
5-cyclopropyl-N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine
CID 177318061
tert-butyl 4-[[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300780
tert-butyl 4-(4-fluoro-6-trimethylstannyl-2-pyridinyl)piperazine-1-carboxylate
CID 178042562
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate (CID 177317916) is tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Nc3cnc(C4CC4)cn3)nc(N3CC(O)C(F)(F)C3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KOQQWGQIWJVBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N7O3/c1-24(2,3)37-23(36)33-8-6-32(7-9-33)17-10-20(30-21-13-28-18(12-29-21)16-4-5-16)31-22(11-17)34-14-19(35)25(26,27)15-34/h10-13,16,19,35H,4-9,14-15H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 517.58 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 177317916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).