[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid

C18H16ClN7O3 — CID 172706044

IUPAC[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid
SMILESCCCn1cnnc1-c1cccc(N2Cc3c(cc(Cl)nc3NC(=O)O)C2=O)n1
InChIInChI=1S/C18H16ClN7O3/c1-2-6-25-9-20-24-16(25)12-4-3-5-14(21-12)26-8-11-10(17(26)27)7-13(19)22-15(11)23-18(28)29/h3-5,7,9H,2,6,8H2,1H3,(H,22,23)(H,28,29)
InChIKeyDPHHPNLTBRVZCY-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.05
Rot. Bonds5

About [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid

[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid (PubChem CID 172706044) has the molecular formula C18H16ClN7O3 and a molecular weight of 413.83 g/mol. Its IUPAC name is [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid.

Molecular Properties

Compound Name[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid
PubChem CID172706044
Molecular FormulaC18H16ClN7O3
Molecular Weight413.83 g/mol
Exact Mass413.10
IUPAC Name[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid
SMILESCCCn1cnnc1-c1cccc(N2Cc3c(cc(Cl)nc3NC(=O)O)C2=O)n1
InChIInChI=1S/C18H16ClN7O3/c1-2-6-25-9-20-24-16(25)12-4-3-5-14(21-12)26-8-11-10(17(26)27)7-13(19)22-15(11)23-18(28)29/h3-5,7,9H,2,6,8H2,1H3,(H,22,23)(H,28,29)
InChIKeyDPHHPNLTBRVZCY-UHFFFAOYSA-N
XLogP3.05
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid?
The IUPAC name of [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid (CID 172706044) is [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid.
What is the SMILES notation for [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid?
The canonical SMILES for [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid is CCCn1cnnc1-c1cccc(N2Cc3c(cc(Cl)nc3NC(=O)O)C2=O)n1.
What is the InChIKey of [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid?
The InChIKey is DPHHPNLTBRVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O3/c1-2-6-25-9-20-24-16(25)12-4-3-5-14(21-12)26-8-11-10(17(26)27)7-13(19)22-15(11)23-18(28)29/h3-5,7,9H,2,6,8H2,1H3,(H,22,23)(H,28,29).
What are the key properties of [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid?
[6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid has a molecular weight of 413.83 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid is sourced from PubChem (CID 172706044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).