1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide

C19H18F2N6O — CID 67454400

IUPAC1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide
SMILESNC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1
InChIInChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)
InChIKeyMQXWPWOCXGARRK-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.38
Rot. Bonds6

About 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide

1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide (PubChem CID 67454400) has the molecular formula C19H18F2N6O and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide
PubChem CID67454400
Molecular FormulaC19H18F2N6O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide
SMILESNC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1
InChIInChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)
InChIKeyMQXWPWOCXGARRK-UHFFFAOYSA-N
XLogP2.38
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide (CID 67454400) is 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide is NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1.
What is the InChIKey of 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide?
The InChIKey is MQXWPWOCXGARRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26).
What are the key properties of 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide?
1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide has a molecular weight of 384.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 67454400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).