4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

C21H23ClN4O2 — CID 11668438

IUPAC4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)c(Cl)cn1
InChIInChI=1S/C21H23ClN4O2/c1-13(2)25-20-9-16(17(22)11-24-20)15-8-18(23-10-15)21(28)26-19(12-27)14-6-4-3-5-7-14/h3-11,13,19,23,27H,12H2,1-2H3,(H,24,25)(H,26,28)/t19-/m1/s1
InChIKeyJMRBTHGMBQQAQI-LJQANCHMSA-N
MW398.89 g/mol
LogP4.01
Rot. Bonds7

About 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 11668438) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
PubChem CID11668438
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)c(Cl)cn1
InChIInChI=1S/C21H23ClN4O2/c1-13(2)25-20-9-16(17(22)11-24-20)15-8-18(23-10-15)21(28)26-19(12-27)14-6-4-3-5-7-14/h3-11,13,19,23,27H,12H2,1-2H3,(H,24,25)(H,26,28)/t19-/m1/s1
InChIKeyJMRBTHGMBQQAQI-LJQANCHMSA-N
XLogP4.01
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (CID 11668438) is 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)c(Cl)cn1.
What is the InChIKey of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JMRBTHGMBQQAQI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13(2)25-20-9-16(17(22)11-24-20)15-8-18(23-10-15)21(28)26-19(12-27)14-6-4-3-5-7-14/h3-11,13,19,23,27H,12H2,1-2H3,(H,24,25)(H,26,28)/t19-/m1/s1.
What are the key properties of 4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.01, 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-(propan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11668438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).