4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

C21H21Cl3N4O2 — CID 176610475

IUPAC4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILES[2H]C(C)(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)cc(Cl)c3)c2)c(Cl)cn1
InChIInChI=1S/C21H21Cl3N4O2/c1-11(2)27-20-7-16(17(24)9-26-20)13-5-18(25-8-13)21(30)28-19(10-29)12-3-14(22)6-15(23)4-12/h3-9,11,19,25,29H,10H2,1-2H3,(H,26,27)(H,28,30)/t19-/m1/s1/i11D
InChIKeyUDBAYCFXRDHMQI-HECNNHAPSA-N
MW468.79 g/mol
LogP5.32
Rot. Bonds7

About 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide

4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (PubChem CID 176610475) has the molecular formula C21H21Cl3N4O2 and a molecular weight of 468.79 g/mol. Its IUPAC name is 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
PubChem CID176610475
Molecular FormulaC21H21Cl3N4O2
Molecular Weight468.79 g/mol
Exact Mass467.08
IUPAC Name4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILES[2H]C(C)(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)cc(Cl)c3)c2)c(Cl)cn1
InChIInChI=1S/C21H21Cl3N4O2/c1-11(2)27-20-7-16(17(24)9-26-20)13-5-18(25-8-13)21(30)28-19(10-29)12-3-14(22)6-15(23)4-12/h3-9,11,19,25,29H,10H2,1-2H3,(H,26,27)(H,28,30)/t19-/m1/s1/i11D
InChIKeyUDBAYCFXRDHMQI-HECNNHAPSA-N
XLogP5.32
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.79
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(1,1,1,2-tetradeuteriopropan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 176610459
4-[5-chloro-2-(1,2-dideuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 176610472
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
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 139514473
CID 169205902
CID 169205902
N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 11696543
CID 169205966
CID 169205966
4-[5-chloro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 170265272
(2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid
CID 152521388
N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178056958
CID 169206002
CID 169206002

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide (CID 176610475) is 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is [2H]C(C)(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)cc(Cl)c3)c2)c(Cl)cn1.
What is the InChIKey of 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is UDBAYCFXRDHMQI-HECNNHAPSA-N. The full InChI is InChI=1S/C21H21Cl3N4O2/c1-11(2)27-20-7-16(17(24)9-26-20)13-5-18(25-8-13)21(30)28-19(10-29)12-3-14(22)6-15(23)4-12/h3-9,11,19,25,29H,10H2,1-2H3,(H,26,27)(H,28,30)/t19-/m1/s1/i11D.
What are the key properties of 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide?
4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 468.79 g/mol, XLogP of 5.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 176610475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).