tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate

C22H27ClFN5O2 — CID 167427072

IUPACtert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCn1cc(C#Cc2cnc(Cl)cc2N2CCC(F)(CNC(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C22H27ClFN5O2/c1-21(2,3)31-20(30)26-15-22(24)7-9-29(10-8-22)18-11-19(23)25-13-17(18)6-5-16-12-27-28(4)14-16/h11-14H,7-10,15H2,1-4H3,(H,26,30)
InChIKeyDQWNQRRFBGFBRV-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate (PubChem CID 167427072) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate
PubChem CID167427072
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Nametert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCn1cc(C#Cc2cnc(Cl)cc2N2CCC(F)(CNC(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C22H27ClFN5O2/c1-21(2,3)31-20(30)26-15-22(24)7-9-29(10-8-22)18-11-19(23)25-13-17(18)6-5-16-12-27-28(4)14-16/h11-14H,7-10,15H2,1-4H3,(H,26,30)
InChIKeyDQWNQRRFBGFBRV-UHFFFAOYSA-N
XLogP3.70
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167426882
tert-butyl N-[(4-fluoro-1-methylpiperidin-4-yl)methyl]carbamate
CID 140958930
1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-[(dimethylamino)methyl]piperidin-4-ol
CID 167426982
3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167427118
1-[1-[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]ethanone
CID 167426858
[1-[2-chloro-5-[2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167426743
tert-butyl N-[(1-benzoyl-4-fluoropiperidin-4-yl)methyl]carbamate
CID 67231354
tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate
CID 118874546
methyl 6-chloro-4-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxylate
CID 172868881
1-[2-chloro-5-(2-pyridin-3-ylethynyl)-4-pyridinyl]-4-methylpiperidin-4-ol
CID 167427239
tert-butyl N-[[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 135388702
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
CID 176977220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate (CID 167427072) is tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate is Cn1cc(C#Cc2cnc(Cl)cc2N2CCC(F)(CNC(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The InChIKey is DQWNQRRFBGFBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c1-21(2,3)31-20(30)26-15-22(24)7-9-29(10-8-22)18-11-19(23)25-13-17(18)6-5-16-12-27-28(4)14-16/h11-14H,7-10,15H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate has a molecular weight of 447.94 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-4-fluoropiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 167427072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).