N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide

C22H19FN8O2 — CID 135347696

IUPACN-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3cncnc3)ccc2F)n1
InChIInChI=1S/C22H19FN8O2/c1-13(2)31-12-26-30-20(31)18-4-3-5-19(28-18)29-22(33)16-8-15(6-7-17(16)23)27-21(32)14-9-24-11-25-10-14/h3-13H,1-2H3,(H,27,32)(H,28,29,33)
InChIKeyLEUOJPNSLKONQL-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.35
Rot. Bonds6

About N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide

N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 135347696) has the molecular formula C22H19FN8O2 and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
PubChem CID135347696
Molecular FormulaC22H19FN8O2
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC NameN-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3cncnc3)ccc2F)n1
InChIInChI=1S/C22H19FN8O2/c1-13(2)31-12-26-30-20(31)18-4-3-5-19(28-18)29-22(33)16-8-15(6-7-17(16)23)27-21(32)14-9-24-11-25-10-14/h3-13H,1-2H3,(H,27,32)(H,28,29,33)
InChIKeyLEUOJPNSLKONQL-UHFFFAOYSA-N
XLogP3.35
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide (CID 135347696) is N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3cncnc3)ccc2F)n1.
What is the InChIKey of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
The InChIKey is LEUOJPNSLKONQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O2/c1-13(2)31-12-26-30-20(31)18-4-3-5-19(28-18)29-22(33)16-8-15(6-7-17(16)23)27-21(32)14-9-24-11-25-10-14/h3-13H,1-2H3,(H,27,32)(H,28,29,33).
What are the key properties of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide?
N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 135347696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).