4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide

C21H17BrFN3O — CID 118045348

IUPAC4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
SMILESNc1ncc(Br)cc1-c1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(F)c1
InChIInChI=1S/C21H17BrFN3O/c22-14-9-17(20(24)25-11-14)13-6-7-15(18(23)8-13)21(27)26-19-10-16(19)12-4-2-1-3-5-12/h1-9,11,16,19H,10H2,(H2,24,25)(H,26,27)/t16-,19+/m0/s1
InChIKeyMBEYYJQSFQPIPB-QFBILLFUSA-N
MW426.29 g/mol
LogP4.52
Rot. Bonds4

About 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide

4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide (PubChem CID 118045348) has the molecular formula C21H17BrFN3O and a molecular weight of 426.29 g/mol. Its IUPAC name is 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide.

Molecular Properties

Compound Name4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
PubChem CID118045348
Molecular FormulaC21H17BrFN3O
Molecular Weight426.29 g/mol
Exact Mass425.05
IUPAC Name4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide
SMILESNc1ncc(Br)cc1-c1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(F)c1
InChIInChI=1S/C21H17BrFN3O/c22-14-9-17(20(24)25-11-14)13-6-7-15(18(23)8-13)21(27)26-19-10-16(19)12-4-2-1-3-5-12/h1-9,11,16,19H,10H2,(H2,24,25)(H,26,27)/t16-,19+/m0/s1
InChIKeyMBEYYJQSFQPIPB-QFBILLFUSA-N
XLogP4.52
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
The IUPAC name of 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide (CID 118045348) is 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide.
What is the SMILES notation for 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
The canonical SMILES for 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide is Nc1ncc(Br)cc1-c1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(F)c1.
What is the InChIKey of 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
The InChIKey is MBEYYJQSFQPIPB-QFBILLFUSA-N. The full InChI is InChI=1S/C21H17BrFN3O/c22-14-9-17(20(24)25-11-14)13-6-7-15(18(23)8-13)21(27)26-19-10-16(19)12-4-2-1-3-5-12/h1-9,11,16,19H,10H2,(H2,24,25)(H,26,27)/t16-,19+/m0/s1.
What are the key properties of 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide?
4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide has a molecular weight of 426.29 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromo-3-pyridinyl)-2-fluoro-N-[(1R,2S)-2-phenylcyclopropyl]benzamide is sourced from PubChem (CID 118045348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).