(4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide

C20H25N7OS — CID 58692439

IUPAC(4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NC2=NCC(CC#N)S2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C20H25N7OS/c1-13-6-10-27(20(28)25-19-24-11-14(29-19)3-7-21)12-17(13)26(2)16-5-9-23-18-15(16)4-8-22-18/h4-5,8-9,13-14,17H,3,6,10-12H2,1-2H3,(H,22,23)(H,24,25,28)/t13-,14?,17?/m1/s1
InChIKeyGRUADGVJHSOASU-TUBUQKNSSA-N
MW411.54 g/mol
LogP2.80
Rot. Bonds3

About (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide

(4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide (PubChem CID 58692439) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name(4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
PubChem CID58692439
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name(4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NC2=NCC(CC#N)S2)CC1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C20H25N7OS/c1-13-6-10-27(20(28)25-19-24-11-14(29-19)3-7-21)12-17(13)26(2)16-5-9-23-18-15(16)4-8-22-18/h4-5,8-9,13-14,17H,3,6,10-12H2,1-2H3,(H,22,23)(H,24,25,28)/t13-,14?,17?/m1/s1
InChIKeyGRUADGVJHSOASU-TUBUQKNSSA-N
XLogP2.80
TPSA100.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide?
The IUPAC name of (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide (CID 58692439) is (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide.
What is the SMILES notation for (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide?
The canonical SMILES for (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide is C[C@@H]1CCN(C(=O)NC2=NCC(CC#N)S2)CC1N(C)c1ccnc2[nH]ccc12.
What is the InChIKey of (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide?
The InChIKey is GRUADGVJHSOASU-TUBUQKNSSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-13-6-10-27(20(28)25-19-24-11-14(29-19)3-7-21)12-17(13)26(2)16-5-9-23-18-15(16)4-8-22-18/h4-5,8-9,13-14,17H,3,6,10-12H2,1-2H3,(H,22,23)(H,24,25,28)/t13-,14?,17?/m1/s1.
What are the key properties of (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide?
(4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide has a molecular weight of 411.54 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[5-(cyanomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide is sourced from PubChem (CID 58692439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).