tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate

C27H31ClFN5O3 — CID 139401986

IUPACtert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1(F)CCN(c2cncc(N(c3cccc(Cl)c3)c3ccccn3)n2)CC1
InChIInChI=1S/C27H31ClFN5O3/c1-26(2,3)37-25(35)18-36-19-27(29)10-13-33(14-11-27)23-16-30-17-24(32-23)34(22-9-4-5-12-31-22)21-8-6-7-20(28)15-21/h4-9,12,15-17H,10-11,13-14,18-19H2,1-3H3
InChIKeyNVCRLGKGDPOOKT-UHFFFAOYSA-N
MW528.03 g/mol
LogP5.66
Rot. Bonds8

About tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate

tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate (PubChem CID 139401986) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
PubChem CID139401986
Molecular FormulaC27H31ClFN5O3
Molecular Weight528.03 g/mol
Exact Mass527.21
IUPAC Nametert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1(F)CCN(c2cncc(N(c3cccc(Cl)c3)c3ccccn3)n2)CC1
InChIInChI=1S/C27H31ClFN5O3/c1-26(2,3)37-25(35)18-36-19-27(29)10-13-33(14-11-27)23-16-30-17-24(32-23)34(22-9-4-5-12-31-22)21-8-6-7-20(28)15-21/h4-9,12,15-17H,10-11,13-14,18-19H2,1-3H3
InChIKeyNVCRLGKGDPOOKT-UHFFFAOYSA-N
XLogP5.66
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate
CID 18967312
2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401932
tert-butyl 2-[[1-[6-(N-(3,4-difluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401933
2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401950
tert-butyl 2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401960
ethyl 2-[[4-fluoro-1-[6-(N-phenylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401962
2-[[1-[6-(4-chloro-N-(5-fluoro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401963
2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetic acid
CID 139401972
2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139401988
tert-butyl 2-[[4-fluoro-1-[6-(N-(5-methyl-2-pyridinyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139401989
tert-butyl 2-[[1-[6-(N-(4-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401996
tert-butyl 2-[[1-[6-(N-(5-chloro-2-pyridinyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139401997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate (CID 139401986) is tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate is CC(C)(C)OC(=O)COCC1(F)CCN(c2cncc(N(c3cccc(Cl)c3)c3ccccn3)n2)CC1.
What is the InChIKey of tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
The InChIKey is NVCRLGKGDPOOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-26(2,3)37-25(35)18-36-19-27(29)10-13-33(14-11-27)23-16-30-17-24(32-23)34(22-9-4-5-12-31-22)21-8-6-7-20(28)15-21/h4-9,12,15-17H,10-11,13-14,18-19H2,1-3H3.
What are the key properties of tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate has a molecular weight of 528.03 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(3-chloro-N-pyridin-2-ylanilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139401986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).