tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate

C25H27ClFN3O3S — CID 170335825

IUPACtert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate
SMILESC#Cc1c(C[C@H](CC2(F)CC2)NC(=O)OC(C)(C)C)oc2c(NCc3cccs3)cc(Cl)nc12
InChIInChI=1S/C25H27ClFN3O3S/c1-5-17-19(11-15(13-25(27)8-9-25)29-23(31)33-24(2,3)4)32-22-18(12-20(26)30-21(17)22)28-14-16-7-6-10-34-16/h1,6-7,10,12,15H,8-9,11,13-14H2,2-4H3,(H,28,30)(H,29,31)/t15-/m1/s1
InChIKeyAINLKUYLEYQGHF-OAHLLOKOSA-N
MW504.03 g/mol
LogP6.46
Rot. Bonds8

About tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate (PubChem CID 170335825) has the molecular formula C25H27ClFN3O3S and a molecular weight of 504.03 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate
PubChem CID170335825
Molecular FormulaC25H27ClFN3O3S
Molecular Weight504.03 g/mol
Exact Mass503.14
IUPAC Nametert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate
SMILESC#Cc1c(C[C@H](CC2(F)CC2)NC(=O)OC(C)(C)C)oc2c(NCc3cccs3)cc(Cl)nc12
InChIInChI=1S/C25H27ClFN3O3S/c1-5-17-19(11-15(13-25(27)8-9-25)29-23(31)33-24(2,3)4)32-22-18(12-20(26)30-21(17)22)28-14-16-7-6-10-34-16/h1,6-7,10,12,15H,8-9,11,13-14H2,2-4H3,(H,28,30)(H,29,31)/t15-/m1/s1
InChIKeyAINLKUYLEYQGHF-OAHLLOKOSA-N
XLogP6.46
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate
CID 170335754
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate
CID 170330463
tert-butyl N-[1-[5-chloro-3-[(Z)-hydroxyiminomethyl]-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-fluorobutan-2-yl]carbamate
CID 170335614
tert-butyl N-[1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337903
tert-butyl N-[(2R,3S)-1-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170584964
tert-butyl N-[(2R,3S)-4-[7-bromo-2-ethynyl-4-(thiophen-2-ylmethylamino)furo[3,2-d]pyrimidin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 170337887
2-(2-amino-4-fluorobutyl)-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170335773
2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170335662
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
3-bromo-5-chloro-2-(1,1-difluoropropyl)-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170585128
methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate
CID 90839890
CID 170584878
CID 170584878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate (CID 170335825) is tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate is C#Cc1c(C[C@H](CC2(F)CC2)NC(=O)OC(C)(C)C)oc2c(NCc3cccs3)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate?
The InChIKey is AINLKUYLEYQGHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27ClFN3O3S/c1-5-17-19(11-15(13-25(27)8-9-25)29-23(31)33-24(2,3)4)32-22-18(12-20(26)30-21(17)22)28-14-16-7-6-10-34-16/h1,6-7,10,12,15H,8-9,11,13-14H2,2-4H3,(H,28,30)(H,29,31)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate has a molecular weight of 504.03 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[5-chloro-3-ethynyl-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-3-(1-fluorocyclopropyl)propan-2-yl]carbamate is sourced from PubChem (CID 170335825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).