tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

C30H36ClN7O3 — CID 66547424

IUPACtert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN(C)C1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIInChI=1S/C30H36ClN7O3/c1-30(2,3)41-29(40)38-25(21-17-33-36(6)18-21)14-20-16-32-27(15-26(20)38)34-24-8-7-19(13-23(24)31)28(39)37-11-9-22(10-12-37)35(4)5/h7-8,13-18,22H,9-12H2,1-6H3,(H,32,34)
InChIKeyHKIZNKMCQOQZTI-UHFFFAOYSA-N
MW578.12 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 66547424) has the molecular formula C30H36ClN7O3 and a molecular weight of 578.12 g/mol. Its IUPAC name is tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID66547424
Molecular FormulaC30H36ClN7O3
Molecular Weight578.12 g/mol
Exact Mass577.26
IUPAC Nametert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN(C)C1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIInChI=1S/C30H36ClN7O3/c1-30(2,3)41-29(40)38-25(21-17-33-36(6)18-21)14-20-16-32-27(15-26(20)38)34-24-8-7-19(13-23(24)31)28(39)37-11-9-22(10-12-37)35(4)5/h7-8,13-18,22H,9-12H2,1-6H3,(H,32,34)
InChIKeyHKIZNKMCQOQZTI-UHFFFAOYSA-N
XLogP5.78
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.12
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 66547424) is tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is CN(C)C1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is HKIZNKMCQOQZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O3/c1-30(2,3)41-29(40)38-25(21-17-33-36(6)18-21)14-20-16-32-27(15-26(20)38)34-24-8-7-19(13-23(24)31)28(39)37-11-9-22(10-12-37)35(4)5/h7-8,13-18,22H,9-12H2,1-6H3,(H,32,34).
What are the key properties of tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 578.12 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-chloro-4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 66547424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).