N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide

C22H25ClFN7O4S — CID 10075900

IUPACN'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)N3CCC(F)C3)sc2C1
InChIInChI=1S/C22H25ClFN7O4S/c1-30-6-5-14-16(11-30)36-21(28-14)20(34)27-15(22(35)31-7-4-13(24)10-31)9-26-18(32)19(33)29-17-3-2-12(23)8-25-17/h2-3,8,13,15H,4-7,9-11H2,1H3,(H,26,32)(H,27,34)(H,25,29,33)
InChIKeyNZOHXJGEXWDSLC-UHFFFAOYSA-N
MW538.01 g/mol
LogP0.60
Rot. Bonds6

About N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide (PubChem CID 10075900) has the molecular formula C22H25ClFN7O4S and a molecular weight of 538.01 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
PubChem CID10075900
Molecular FormulaC22H25ClFN7O4S
Molecular Weight538.01 g/mol
Exact Mass537.14
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)N3CCC(F)C3)sc2C1
InChIInChI=1S/C22H25ClFN7O4S/c1-30-6-5-14-16(11-30)36-21(28-14)20(34)27-15(22(35)31-7-4-13(24)10-31)9-26-18(32)19(33)29-17-3-2-12(23)8-25-17/h2-3,8,13,15H,4-7,9-11H2,1H3,(H,26,32)(H,27,34)(H,25,29,33)
InChIKeyNZOHXJGEXWDSLC-UHFFFAOYSA-N
XLogP0.60
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.01
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide (CID 10075900) is N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide is CN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)N3CCC(F)C3)sc2C1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide?
The InChIKey is NZOHXJGEXWDSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN7O4S/c1-30-6-5-14-16(11-30)36-21(28-14)20(34)27-15(22(35)31-7-4-13(24)10-31)9-26-18(32)19(33)29-17-3-2-12(23)8-25-17/h2-3,8,13,15H,4-7,9-11H2,1H3,(H,26,32)(H,27,34)(H,25,29,33).
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide has a molecular weight of 538.01 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[3-(3-fluoropyrrolidin-1-yl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]oxamide is sourced from PubChem (CID 10075900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).