(2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide

C24H20N6O2S — CID 169223135

IUPAC(2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
SMILESC#Cc1nc(NC(=O)N[C@@H](C(=O)NC)c2ccc(-c3cccnc3C3(C#N)CC3)cc2)cs1
InChIInChI=1S/C24H20N6O2S/c1-3-19-28-18(13-33-19)29-23(32)30-20(22(31)26-2)16-8-6-15(7-9-16)17-5-4-12-27-21(17)24(14-25)10-11-24/h1,4-9,12-13,20H,10-11H2,2H3,(H,26,31)(H2,29,30,32)/t20-/m1/s1
InChIKeyALPHVYKKNFFRPN-HXUWFJFHSA-N
MW456.53 g/mol
LogP3.35
Rot. Bonds6

About (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide

(2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide (PubChem CID 169223135) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
PubChem CID169223135
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name(2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide
SMILESC#Cc1nc(NC(=O)N[C@@H](C(=O)NC)c2ccc(-c3cccnc3C3(C#N)CC3)cc2)cs1
InChIInChI=1S/C24H20N6O2S/c1-3-19-28-18(13-33-19)29-23(32)30-20(22(31)26-2)16-8-6-15(7-9-16)17-5-4-12-27-21(17)24(14-25)10-11-24/h1,4-9,12-13,20H,10-11H2,2H3,(H,26,31)(H2,29,30,32)/t20-/m1/s1
InChIKeyALPHVYKKNFFRPN-HXUWFJFHSA-N
XLogP3.35
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide?
The IUPAC name of (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide (CID 169223135) is (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide.
What is the SMILES notation for (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide?
The canonical SMILES for (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide is C#Cc1nc(NC(=O)N[C@@H](C(=O)NC)c2ccc(-c3cccnc3C3(C#N)CC3)cc2)cs1.
What is the InChIKey of (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide?
The InChIKey is ALPHVYKKNFFRPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-3-19-28-18(13-33-19)29-23(32)30-20(22(31)26-2)16-8-6-15(7-9-16)17-5-4-12-27-21(17)24(14-25)10-11-24/h1,4-9,12-13,20H,10-11H2,2H3,(H,26,31)(H2,29,30,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide?
(2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide has a molecular weight of 456.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-methylacetamide is sourced from PubChem (CID 169223135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).