1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

C19H23ClFN7O2 — CID 122380021

IUPAC1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(OCCF)c3)cc(C(C)C)c12
InChIInChI=1S/C19H23ClFN7O2/c1-10(2)13-9-15(24-18-17(13)11(3)27-28(18)4)25-26-19(29)22-12-7-14(20)23-16(8-12)30-6-5-21/h7-10H,5-6H2,1-4H3,(H,24,25)(H2,22,23,26,29)
InChIKeyNHCXEOUEDQZASO-UHFFFAOYSA-N
MW435.89 g/mol
LogP3.95
Rot. Bonds7

About 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 122380021) has the molecular formula C19H23ClFN7O2 and a molecular weight of 435.89 g/mol. Its IUPAC name is 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

Compound Name1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
PubChem CID122380021
Molecular FormulaC19H23ClFN7O2
Molecular Weight435.89 g/mol
Exact Mass435.16
IUPAC Name1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(OCCF)c3)cc(C(C)C)c12
InChIInChI=1S/C19H23ClFN7O2/c1-10(2)13-9-15(24-18-17(13)11(3)27-28(18)4)25-26-19(29)22-12-7-14(20)23-16(8-12)30-6-5-21/h7-10H,5-6H2,1-4H3,(H,24,25)(H2,22,23,26,29)
InChIKeyNHCXEOUEDQZASO-UHFFFAOYSA-N
XLogP3.95
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The IUPAC name of 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 122380021) is 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.
What is the SMILES notation for 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The canonical SMILES for 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(OCCF)c3)cc(C(C)C)c12.
What is the InChIKey of 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The InChIKey is NHCXEOUEDQZASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN7O2/c1-10(2)13-9-15(24-18-17(13)11(3)27-28(18)4)25-26-19(29)22-12-7-14(20)23-16(8-12)30-6-5-21/h7-10H,5-6H2,1-4H3,(H,24,25)(H2,22,23,26,29).
What are the key properties of 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 435.89 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 122380021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).