4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide

C20H22ClN5O3 — CID 176610447

IUPAC4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILES[2H]C([2H])([2H])C([2H])(Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(=O)[nH]c3)c2)c(Cl)cn1)C([2H])([2H])[2H]
InChIInChI=1S/C20H22ClN5O3/c1-11(2)25-18-6-14(15(21)9-23-18)13-5-16(22-8-13)20(29)26-17(10-27)12-3-4-19(28)24-7-12/h3-9,11,17,22,27H,10H2,1-2H3,(H,23,25)(H,24,28)(H,26,29)/t17-/m1/s1/i1D3,2D3,11D
InChIKeySLVZMYCLKJZHLS-WGWNNFLISA-N
MW422.92 g/mol
LogP2.70
Rot. Bonds9

About 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide

4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 176610447) has the molecular formula C20H22ClN5O3 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID176610447
Molecular FormulaC20H22ClN5O3
Molecular Weight422.92 g/mol
Exact Mass422.19
IUPAC Name4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILES[2H]C([2H])([2H])C([2H])(Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(=O)[nH]c3)c2)c(Cl)cn1)C([2H])([2H])[2H]
InChIInChI=1S/C20H22ClN5O3/c1-11(2)25-18-6-14(15(21)9-23-18)13-5-16(22-8-13)20(29)26-17(10-27)12-3-4-19(28)24-7-12/h3-9,11,17,22,27H,10H2,1-2H3,(H,23,25)(H,24,28)(H,26,29)/t17-/m1/s1/i1D3,2D3,11D
InChIKeySLVZMYCLKJZHLS-WGWNNFLISA-N
XLogP2.70
TPSA122.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 176610447) is 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide is [2H]C([2H])([2H])C([2H])(Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(=O)[nH]c3)c2)c(Cl)cn1)C([2H])([2H])[2H].
What is the InChIKey of 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is SLVZMYCLKJZHLS-WGWNNFLISA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-11(2)25-18-6-14(15(21)9-23-18)13-5-16(22-8-13)20(29)26-17(10-27)12-3-4-19(28)24-7-12/h3-9,11,17,22,27H,10H2,1-2H3,(H,23,25)(H,24,28)(H,26,29)/t17-/m1/s1/i1D3,2D3,11D.
What are the key properties of 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 2.70, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 176610447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).