tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate

C19H25ClFN5O3 — CID 69352927

IUPACtert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNc1ccc(Cl)cn1)CC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H25ClFN5O3/c1-19(2,3)29-18(28)25(7-6-23-16-5-4-13(20)10-24-16)12-17(27)26-11-14(21)8-15(26)9-22/h4-5,10,14-15H,6-8,11-12H2,1-3H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyKQQKKKRKQBXOKW-GJZGRUSLSA-N
MW425.89 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 69352927) has the molecular formula C19H25ClFN5O3 and a molecular weight of 425.89 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID69352927
Molecular FormulaC19H25ClFN5O3
Molecular Weight425.89 g/mol
Exact Mass425.16
IUPAC Nametert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNc1ccc(Cl)cn1)CC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H25ClFN5O3/c1-19(2,3)29-18(28)25(7-6-23-16-5-4-13(20)10-24-16)12-17(27)26-11-14(21)8-15(26)9-22/h4-5,10,14-15H,6-8,11-12H2,1-3H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyKQQKKKRKQBXOKW-GJZGRUSLSA-N
XLogP2.85
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 69352927) is tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N(CCNc1ccc(Cl)cn1)CC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is KQQKKKRKQBXOKW-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25ClFN5O3/c1-19(2,3)29-18(28)25(7-6-23-16-5-4-13(20)10-24-16)12-17(27)26-11-14(21)8-15(26)9-22/h4-5,10,14-15H,6-8,11-12H2,1-3H3,(H,23,24)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 425.89 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 69352927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).