2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine

C16H16BrClFN3OS — CID 170335662

IUPAC2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
SMILESC[C@H](F)[C@H](N)Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1Br
InChIInChI=1S/C16H16BrClFN3OS/c1-8(19)10(20)5-12-14(17)15-16(23-12)11(6-13(18)22-15)21-7-9-3-2-4-24-9/h2-4,6,8,10H,5,7,20H2,1H3,(H,21,22)/t8-,10+/m0/s1
InChIKeyBMAKVRCNMZEWOL-WCBMZHEXSA-N
MW432.75 g/mol
LogP5.15
Rot. Bonds6

About 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine

2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine (PubChem CID 170335662) has the molecular formula C16H16BrClFN3OS and a molecular weight of 432.75 g/mol. Its IUPAC name is 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
PubChem CID170335662
Molecular FormulaC16H16BrClFN3OS
Molecular Weight432.75 g/mol
Exact Mass430.99
IUPAC Name2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
SMILESC[C@H](F)[C@H](N)Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1Br
InChIInChI=1S/C16H16BrClFN3OS/c1-8(19)10(20)5-12-14(17)15-16(23-12)11(6-13(18)22-15)21-7-9-3-2-4-24-9/h2-4,6,8,10H,5,7,20H2,1H3,(H,21,22)/t8-,10+/m0/s1
InChIKeyBMAKVRCNMZEWOL-WCBMZHEXSA-N
XLogP5.15
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]propan-2-yl]carbamate
CID 170330463
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
2-(2-amino-4-fluorobutyl)-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170335773
3-bromo-5-chloro-2-(1,1-difluoropropyl)-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170585128
2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride
CID 162390867
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
(2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride
CID 162391090
2-[(2S)-2-amino-4-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
CID 162391081
2-[(1S)-1-aminoethyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
CID 162390915
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
2-[(2S)-2-aminobutyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 162390977
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine (CID 170335662) is 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine is C[C@H](F)[C@H](N)Cc1oc2c(NCc3cccs3)cc(Cl)nc2c1Br.
What is the InChIKey of 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine?
The InChIKey is BMAKVRCNMZEWOL-WCBMZHEXSA-N. The full InChI is InChI=1S/C16H16BrClFN3OS/c1-8(19)10(20)5-12-14(17)15-16(23-12)11(6-13(18)22-15)21-7-9-3-2-4-24-9/h2-4,6,8,10H,5,7,20H2,1H3,(H,21,22)/t8-,10+/m0/s1.
What are the key properties of 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine?
2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine has a molecular weight of 432.75 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-amino-3-fluorobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170335662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).