(2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide

C26H29ClFN5O5 — CID 10325150

IUPAC(2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C26H29ClFN5O5/c27-14-7-21(26(37)32-13-18(34)10-22(32)24(29)36)25(30-11-14)31-12-23(35)33-16-3-4-17(33)9-20(8-16)38-19-5-1-15(28)2-6-19/h1-2,5-7,11,16-18,20,22,34H,3-4,8-10,12-13H2,(H2,29,36)(H,30,31)/t16-,17+,18-,20?,22-/m0/s1
InChIKeyGYIGPNIWQUAWCK-AEJWZEPGSA-N
MW546.00 g/mol
LogP1.95
Rot. Bonds7

About (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 10325150) has the molecular formula C26H29ClFN5O5 and a molecular weight of 546.00 g/mol. Its IUPAC name is (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID10325150
Molecular FormulaC26H29ClFN5O5
Molecular Weight546.00 g/mol
Exact Mass545.18
IUPAC Name(2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C26H29ClFN5O5/c27-14-7-21(26(37)32-13-18(34)10-22(32)24(29)36)25(30-11-14)31-12-23(35)33-16-3-4-17(33)9-20(8-16)38-19-5-1-15(28)2-6-19/h1-2,5-7,11,16-18,20,22,34H,3-4,8-10,12-13H2,(H2,29,36)(H,30,31)/t16-,17+,18-,20?,22-/m0/s1
InChIKeyGYIGPNIWQUAWCK-AEJWZEPGSA-N
XLogP1.95
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.00
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide (CID 10325150) is (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2.
What is the InChIKey of (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is GYIGPNIWQUAWCK-AEJWZEPGSA-N. The full InChI is InChI=1S/C26H29ClFN5O5/c27-14-7-21(26(37)32-13-18(34)10-22(32)24(29)36)25(30-11-14)31-12-23(35)33-16-3-4-17(33)9-20(8-16)38-19-5-1-15(28)2-6-19/h1-2,5-7,11,16-18,20,22,34H,3-4,8-10,12-13H2,(H2,29,36)(H,30,31)/t16-,17+,18-,20?,22-/m0/s1.
What are the key properties of (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 546.00 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[5-chloro-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 10325150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).