tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate

C18H25ClN4O2 — CID 141373394

IUPACtert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate
SMILESCc1[nH]c(-c2cnc(Cl)cc2NC(C)C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClN4O2/c1-10(2)21-15-8-16(19)20-9-12(15)14-7-13(11(3)22-14)23-17(24)25-18(4,5)6/h7-10,22H,1-6H3,(H,20,21)(H,23,24)
InChIKeyGQPKVQUFITZRFR-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate

tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate (PubChem CID 141373394) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate
PubChem CID141373394
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Nametert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate
SMILESCc1[nH]c(-c2cnc(Cl)cc2NC(C)C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClN4O2/c1-10(2)21-15-8-16(19)20-9-12(15)14-7-13(11(3)22-14)23-17(24)25-18(4,5)6/h7-10,22H,1-6H3,(H,20,21)(H,23,24)
InChIKeyGQPKVQUFITZRFR-UHFFFAOYSA-N
XLogP5.21
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate 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 tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate (CID 141373394) is tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate is Cc1[nH]c(-c2cnc(Cl)cc2NC(C)C)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate?
The InChIKey is GQPKVQUFITZRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c1-10(2)21-15-8-16(19)20-9-12(15)14-7-13(11(3)22-14)23-17(24)25-18(4,5)6/h7-10,22H,1-6H3,(H,20,21)(H,23,24).
What are the key properties of tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate?
tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate has a molecular weight of 364.88 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-2-methyl-1H-pyrrol-3-yl]carbamate is sourced from PubChem (CID 141373394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).