N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide

C18H24N4O2 — CID 134405180

IUPACN-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESC=C[C@@H](CO)NC(=O)c1cc(-c2cc(NC(C)C)ncc2C)c[nH]1
InChIInChI=1S/C18H24N4O2/c1-5-14(10-23)22-18(24)16-6-13(9-19-16)15-7-17(21-11(2)3)20-8-12(15)4/h5-9,11,14,19,23H,1,10H2,2-4H3,(H,20,21)(H,22,24)/t14-/m0/s1
InChIKeyPCVUDFAWDUUIBB-AWEZNQCLSA-N
MW328.42 g/mol
LogP2.48
Rot. Bonds7

About N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide

N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 134405180) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID134405180
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESC=C[C@@H](CO)NC(=O)c1cc(-c2cc(NC(C)C)ncc2C)c[nH]1
InChIInChI=1S/C18H24N4O2/c1-5-14(10-23)22-18(24)16-6-13(9-19-16)15-7-17(21-11(2)3)20-8-12(15)4/h5-9,11,14,19,23H,1,10H2,2-4H3,(H,20,21)(H,22,24)/t14-/m0/s1
InChIKeyPCVUDFAWDUUIBB-AWEZNQCLSA-N
XLogP2.48
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide (CID 134405180) is N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide is C=C[C@@H](CO)NC(=O)c1cc(-c2cc(NC(C)C)ncc2C)c[nH]1.
What is the InChIKey of N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PCVUDFAWDUUIBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-5-14(10-23)22-18(24)16-6-13(9-19-16)15-7-17(21-11(2)3)20-8-12(15)4/h5-9,11,14,19,23H,1,10H2,2-4H3,(H,20,21)(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134405180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).